5-(1-cyclohexanecarbonylpyrrolidine-2-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 718112
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c12c(nn(c1CCN(C(=O)C1N(C(=O)C3CCCCC3)CCC1)C2)C)C(=O)O
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C20H28N4O4/c1-22-15-9-11-23(12-14(15)17(21-22)20(27)28)19(26)16-8-5-10-24(16)18(25)13-6-3-2-4-7-13/h13,16H,2-12H2,1H3,(H,27,28)
• InChIKey: XIAAPJHMEIUOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclohexanecarbonylpyrrolidine-2-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(1-cyclohexanecarbonylpyrrolidine-2-carbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-{[1-(cyclohexylcarbonyl)pyrrolidin-2-yl]carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1327734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1472069
• LogD (pH = 7.4): -2.2629864
• Log P: 1.1936672
• 摩尔折射率: 114.1457 cm^3
• 极化性: 39.172287 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.6
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3