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288104-79-0
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Basic Information
CAS No.: 288104-79-0
Name: Surinabant
Molecular Structure:
Molecular Structure of 288104-79-0 (Surinabant)
Formula: C23H23BrCl2N4O
Molecular Weight: 522.272
Synonyms: 1-(2,4-Dichlorophenyl)-5-(4-bromophenyl)-4-ethyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide;N-(Piperidin-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-1H-pyrazole-3-carboxamide;N-Piperidino-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide;SR 147778;Surinabant;
Density: 1.505 g/cm3
PSA: 53.65000
LogP: 6.81440
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    5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-(1-piperidinyl)-1H-pyrazole-3-carboxamide Content:≥99% Molecular Weight：522.27 CAS：…

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Specification

The Surinabant, with the CAS registry number 288104-79-0, is also known as N-(Piperidin-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-1H-pyrazole-3-carboxamide. This chemical's molecular formula is C23H23BrCl2N4O and molecular weight is 122.55. What's more, its systematic name is 5-(4-Bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-(1-piperidinyl)-1H-pyrazole-3-carboxamide.

Physical properties of Surinabant are: (1)ACD/LogP: 5.527; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.53; (4)ACD/LogD (pH 7.4): 5.53; (5)ACD/BCF (pH 5.5): 9298.92; (6)ACD/BCF (pH 7.4): 9346.34; (7)ACD/KOC (pH 5.5): 24073.66; (8)ACD/KOC (pH 7.4): 24196.41; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 50.16 Å2; (13)Index of Refraction: 1.671; (14)Molar Refractivity: 129.796 cm3; (15)Molar Volume: 347.11 cm3; (16)Polarizability: 51.455×10-24cm3; (17)Surface Tension: 51.61 dyne/cm; (18)Density: 1.505 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NN1CCCCC1)c4nn(c2ccc(Cl)cc2Cl)c(c3ccc(Br)cc3)c4CC
(2)Std. InChI: InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)
(3)Std. InChIKey: HMXDWDSNPRNUKI-UHFFFAOYSA-N