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

• ChemBase编号: 731858
• 分子式: C17H18ClN3O5
• 平均质量: 379.79492
• 单一同位素质量: 379.09349837
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(c(cc1)OC)Cl)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1ccc(c(c1)Cl)OC)C(=O)O
• InChI: InChI=1S/C17H18ClN3O5/c1-26-14-3-2-10(8-12(14)18)16(23)20-5-4-13-11(9-20)15(17(24)25)19-21(13)6-7-22/h2-3,8,22H,4-7,9H2,1H3,(H,24,25)
• InChIKey: HESQKUSFHLRXSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1320224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3869226
• LogD (pH = 7.4): -2.5022743
• Log P: 0.9544642
• 摩尔折射率: 106.1878 cm^3
• 极化性: 35.505844 Å^3
• 极化表面积: 104.89 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: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 5