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

• ChemBase编号: 315680
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c(OC)cccc1)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C27H31N5O3/c1-35-24-8-3-2-6-20(24)11-12-25(33)31-15-13-23-22(18-31)26(30-32(23)17-19-9-10-19)27(34)29-16-21-7-4-5-14-28-21/h2-8,14,19H,9-13,15-18H2,1H3,(H,29,34)
• InChIKey: LGONPAQRXREKIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[3-(2-methoxyphenyl)propanoyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[3-(2-methoxyphenyl)propanoyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[3-(2-methoxyphenyl)propanoyl]-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: 13.839206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2328694
• LogD (pH = 7.4): 2.2506075
• Log P: 2.250839
• 摩尔折射率: 144.3375 cm^3
• 极化性: 50.71351 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -6.6
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8