5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 754083
• 分子式: C19H22ClN3O4
• 平均质量: 391.84868
• 单一同位素质量: 391.12988388
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cc(c(cc1)O)Cl)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)Cc1ccc(c(c1)Cl)O)C(=O)O)C
• InChI: InChI=1S/C19H22ClN3O4/c1-11(2)9-23-15-5-6-22(10-13(15)18(21-23)19(26)27)17(25)8-12-3-4-16(24)14(20)7-12/h3-4,7,11,24H,5-6,8-10H2,1-2H3,(H,26,27)
• InChIKey: ZSTAQEWBHCNLTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1321828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38031536
• LogD (pH = 7.4): -0.8442686
• Log P: 2.7231407
• 摩尔折射率: 113.2088 cm^3
• 极化性: 38.61574 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.19
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5