1-(2-hydroxyethyl)-5-[1-(4-methylphenyl)cyclopropanecarbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 585149
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c12c(nn(c1CCN(C(=O)C1(CC1)c1ccc(cc1)C)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)C1(CC1)c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-13-2-4-14(5-3-13)20(7-8-20)19(27)22-9-6-16-15(12-22)17(18(25)26)21-23(16)10-11-24/h2-5,24H,6-12H2,1H3,(H,25,26)
• InChIKey: SJMCMJCKOUYORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-5-[1-(4-methylphenyl)cyclopropanecarbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(2-hydroxyethyl)-5-[1-(4-methylphenyl)cyclopropanecarbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(2-hydroxyethyl)-5-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.132017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.70442617
• LogD (pH = 7.4): -1.819785
• Log P: 1.6369523
• 摩尔折射率: 111.2857 cm^3
• 极化性: 37.73681 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: 0.87
• LOG S: -2.64
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5