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

• ChemBase编号: 356163
• 分子式: C24H29N7O2
• 平均质量: 447.53276
• 单一同位素质量: 447.2382732
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)CC)C)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C24H29N7O2/c1-3-17-12-21(29(2)27-17)24(33)30-11-9-20-19(15-30)22(28-31(20)14-16-7-8-16)23(32)26-13-18-6-4-5-10-25-18/h4-6,10,12,16H,3,7-9,11,13-15H2,1-2H3,(H,26,32)
• InChIKey: UQHJRRVVWBCWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(5-ethyl-2-methylpyrazole-3-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.1633108
• Log P: 1.1635433
• 摩尔折射率: 147.2212 cm^3
• 极化性: 46.503952 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.839116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1454804

Provided by Chembridge

• Log P: 1.12
• LOG S: -6.96
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1