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

• ChemBase编号: 610363
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c12c(nn(c1CCN(C(=O)C1CN(C(=O)C1)C)C2)CCCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O)C1CC(=O)N(C1)C
• InChI: InChI=1S/C22H26N4O4/c1-24-13-16(12-19(24)27)21(28)25-11-9-18-17(14-25)20(22(29)30)23-26(18)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,29,30)
• InChIKey: CZKVQHRBJJLHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methyl-5-oxopyrrolidine-3-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(1-methyl-5-oxopyrrolidine-3-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(1-methyl-5-oxopyrrolidin-3-yl)carbonyl]-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: 3.1322267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2934347
• LogD (pH = 7.4): -2.4089253
• Log P: 1.0477858
• 摩尔折射率: 122.5224 cm^3
• 极化性: 42.01738 Å^3
• 极化表面积: 95.74 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: 0.89
• LOG S: -2.95
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6