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885126-35-2
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Basic Information
CAS No.: 885126-35-2
Name: N-Methyl-2-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-6-yl]thio]benzamide
Molecular Structure:
Molecular Structure of 885126-35-2 (N-Methyl-2-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-6-yl]thio]benzamide)
Formula: C27H26N4O2S
Molecular Weight: 470.595
Synonyms: N-Methyl-2-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-6-yl]thio]benzamide
Density: 1.28 g/cm3
Boiling Point: 714.2 °C at 760 mmHg
Flash Point: 385.8 °C
PSA: 97.83000
LogP: 6.38640
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Specification

The Benzamide,N-methyl-2-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-6-yl]thio]- is an organic compound with the formula C27H26N4O2S. With the CAS registry number 885126-35-2, the systematic name of this chemical is N-methyl-2-[3-[(E)-2-(2-pyridyl)vinyl]-1-tetrahydropyran-2-yl-indazol-6-yl]sulfanyl-benzamide.

Physical properties about Benzamide,N-methyl-2-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-6-yl]thio]- are: (1)ACD/LogP: 4.38; (2)ACD/LogD (pH 5.5): 4.37; (3)ACD/LogD (pH 7.4): 4.38; (4)ACD/BCF (pH 5.5): 1238.63; (5)ACD/BCF (pH 7.4): 1246.66; (6)ACD/KOC (pH 5.5): 5684.84; (7)ACD/KOC (pH 7.4): 5721.7; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 85.55 Å2; (12)Index of Refraction: 1.671; (13)Molar Refractivity: 137.22 cm3; (14)Molar Volume: 366.5 cm3; (15)Polarizability: 54.39×10-24cm3; (16)Surface Tension: 51.7 dyne/cm; (17)Density: 1.28 g/cm3; (18)Flash Point: 385.8 °C; (19)Enthalpy of Vaporization: 104.4 kJ/mol; (20)Boiling Point: 714.2 °C at 760 mmHg; (21)Vapour Pressure: 3.01E-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CNC(=O)c1ccccc1Sc2ccc3c(c2)n(nc3C=Cc4ccccn4)C5CCCCO5
(2)InChI: InChI=1/C27H26N4O2S/c1-28-27(32)22-9-2-3-10-25(22)34-20-13-14-21-23(15-12-19-8-4-6-16-29-19)30-31(24(21)18-20)26-11-5-7-17-33-26/h2-4,6,8-10,12-16,18,26H,5,7,11,17H2,1H3,(H,28,32)/b15-12+
(3)InChIKey: ICISLZFPVJBDJL-NTCAYCPXBK
(4)Std. InChI: InChI=1S/C27H26N4O2S/c1-28-27(32)22-9-2-3-10-25(22)34-20-13-14-21-23(15-12-19-8-4-6-16-29-19)30-31(24(21)18-20)26-11-5-7-17-33-26/h2-4,6,8-10,12-16,18,26H,5,7,11,17H2,1H3,(H,28,32)/b15-12+
(5)Std. InChIKey: ICISLZFPVJBDJL-NTCAYCPXSA-N