5-cyclohexanecarbonyl-1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 443365
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCCCC1)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)C1CCCCC1
• InChI: InChI=1S/C24H31N5O2/c30-23(26-14-19-8-4-5-12-25-19)22-20-16-28(24(31)18-6-2-1-3-7-18)13-11-21(20)29(27-22)15-17-9-10-17/h4-5,8,12,17-18H,1-3,6-7,9-11,13-16H2,(H,26,30)
• InChIKey: CCGUPOHICYIDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexanecarbonyl-1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-cyclohexanecarbonyl-1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(cyclohexylcarbonyl)-1-(cyclopropylmethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.225134
• LogD (pH = 7.4): 2.2428725
• Log P: 2.243104
• 摩尔折射率: 129.7536 cm^3
• 极化性: 45.242226 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -6.16
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6