5-(2-methylbutanoyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 437864
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(CC)C)CCCc1ccccc1)C(=O)O
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C21H27N3O3/c1-3-15(2)20(25)23-13-11-18-17(14-23)19(21(26)27)22-24(18)12-7-10-16-8-5-4-6-9-16/h4-6,8-9,15H,3,7,10-14H2,1-2H3,(H,26,27)
• InChIKey: MJVGWAMTMLYSKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylbutanoyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(2-methylbutanoyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(2-methylbutanoyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1322544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1485915
• LogD (pH = 7.4): 0.033101115
• Log P: 3.4898121
• 摩尔折射率: 115.728 cm^3
• 极化性: 39.652336 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.52
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7