5-(1H-1,3-benzodiazol-2-ylmethyl)-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 639332
• 分子式: C26H28N6O2
• 平均质量: 456.53952
• 单一同位素质量: 456.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1nc2c([nH]1)cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C26H28N6O2/c1-34-19-6-4-5-17(13-19)14-32-23-11-12-31(16-24-28-21-7-2-3-8-22(21)29-24)15-20(23)25(30-32)26(33)27-18-9-10-18/h2-8,13,18H,9-12,14-16H2,1H3,(H,27,33)(H,28,29)
• InChIKey: WCRUFXWYUUTTTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-2-ylmethyl)-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1H-1,3-benzodiazol-2-ylmethyl)-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.479338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1929214
• LogD (pH = 7.4): 2.639908
• Log P: 2.6501217
• 摩尔折射率: 141.5418 cm^3
• 极化性: 50.635273 Å^3
• 极化表面积: 88.07 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: 6
• 质子供体: 2
• Log P: 2.66
• LOG S: -5.47
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6