Basic information
- Name:
3H-Pyrazolo[1,5-a]benzimidazole-6-sulfonicacid, 2-heptadecyl-
- CAS No.:
24939-67-1
- Molecular Structure:
![Molecular Structure of 24939-67-1 (3H-Pyrazolo[1,5-a]benzimidazole-6-sulfonicacid, 2-heptadecyl-)](http://www.lookchem.com/300w/2010/068/24939-67-1.jpg)
- Formula:
- C26H41N3O3S
- Molecular Weight:
- 475.68704
- Density:
- 1.18 g/cm3
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Specification
The 3H-Pyrazolo[1,5-a]benzimidazole-6-sulfonicacid, 2-heptadecyl- is an organic compound with the formula C26H41N3O3S. With the CAS registry number 24939-67-1, the IUPAC name of this chemical is 2-heptadecyl-3H-pyrazolo[1,5-a]benzimidazole-6-sulfonic acid.
Physical properties about 3H-Pyrazolo[1,5-a]benzimidazole-6-sulfonicacid, 2-heptadecyl- are: (1)ACD/LogP: 8.27; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.02; (4)ACD/LogD (pH 7.4): 4.77; (5)ACD/BCF (pH 5.5): 645.32; (6)ACD/BCF (pH 7.4): 363.13; (7)ACD/KOC (pH 5.5): 426.99; (8)ACD/KOC (pH 7.4): 240.28; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 81.93 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 135.21 cm3; (15)Molar Volume: 402.1 cm3; (16)Polarizability: 53.6×10-24cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.18 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c3ccc2c(nc1n2\N=C(\CCCCCCCCCCCCCCCCC)C1)c3
(2)InChI: InChI=1/C26H41N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-26-27-24-21-23(33(30,31)32)18-19-25(24)29(26)28-22/h18-19,21H,2-17,20H2,1H3,(H,30,31,32)
(3)InChIKey: PPVCZORCMVDSHM-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C26H41N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-26-27-24-21-23(33(30,31)32)18-19-25(24)29(26)28-22/h18-19,21H,2-17,20H2,1H3,(H,30,31,32)
(5)Std. InChIKey: PPVCZORCMVDSHM-UHFFFAOYSA-N
