N-cyclopentyl-5-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 473992
• 分子式: C26H34N6O2S
• 平均质量: 494.65216
• 单一同位素质量: 494.24639536
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1nc2c([nH]1)ccc(c2)C)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)CSc1nc2c([nH]1)ccc(c2)C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C26H34N6O2S/c1-16(2)13-32-22-10-11-31(14-19(22)24(30-32)25(34)27-18-6-4-5-7-18)23(33)15-35-26-28-20-9-8-17(3)12-21(20)29-26/h8-9,12,16,18H,4-7,10-11,13-15H2,1-3H3,(H,27,34)(H,28,29)
• InChIKey: QZVHTPBHUGGPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-5-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.663076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7837834
• LogD (pH = 7.4): 3.8342476
• Log P: 3.8351445
• 摩尔折射率: 150.6637 cm^3
• 极化性: 54.165104 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.86
• LOG S: -7.52
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6