2-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 762205
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1nc2c([nH]1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1nc2c([nH]1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H26N6O/c1-2-27-18-9-12-25(14-19-22-16-7-3-4-8-17(16)23-19)13-15(18)20(24-27)21(28)26-10-5-6-11-26/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,22,23)
• InChIKey: ZSZPGWFUMDWKPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-1,3-benzodiazole
• 别名: 5-(1H-benzimidazol-2-ylmethyl)-1-ethyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.48014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1645361
• LogD (pH = 7.4): 1.5944414
• Log P: 1.6040367
• 摩尔折射率: 120.4411 cm^3
• 极化性: 42.20694 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.16
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3