5-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 691072
• 分子式: C25H34N6O3
• 平均质量: 466.57586
• 单一同位素质量: 466.26923898
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1nc2c([nH]1)cccc2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1nc2c([nH]1)cccc2)CCC(C)C
• InChI: InChI=1S/C25H34N6O3/c1-17(2)10-14-31-21-11-13-30(16-18(21)24(29-31)25(33)26-12-15-34-3)23(32)9-8-22-27-19-6-4-5-7-20(19)28-22/h4-7,17H,8-16H2,1-3H3,(H,26,33)(H,27,28)
• InChIKey: LLEKFTMQGVBIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.821141
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5217763
• LogD (pH = 7.4): 1.75147
• Log P: 1.7554716
• 摩尔折射率: 141.8004 cm^3
• 极化性: 50.75811 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.15
• LOG S: -6.19
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 8