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

• ChemBase编号: 657792
• 分子式: C15H15ClN4O4
• 平均质量: 350.757
• 单一同位素质量: 350.07818266
• SMILES: c12c(nn(c1CCN(C(=O)c1c(Cl)cncc1)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1ccncc1Cl)C(=O)O
• InChI: InChI=1S/C15H15ClN4O4/c16-11-7-17-3-1-9(11)14(22)19-4-2-12-10(8-19)13(15(23)24)18-20(12)5-6-21/h1,3,7,21H,2,4-6,8H2,(H,23,24)
• InChIKey: GLAYAFVWEMEYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chloropyridine-4-carbonyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(3-chloropyridine-4-carbonyl)-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(3-chloroisonicotinoyl)-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: 3.1526606
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.445799
• LogD (pH = 7.4): -3.5620775
• Log P: -0.3276468
• 摩尔折射率: 97.5677 cm^3
• 极化性: 32.127842 Å^3
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.39
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 4