6-oxo-4-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

• ChemBase编号: 652872
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: c12c(NC(=O)CC2CCc2ccccc2)[nH]nc1C(=O)O
• Canonical SMILES: O=C1CC(CCc2ccccc2)c2c(N1)[nH]nc2C(=O)O
• InChI: InChI=1S/C15H15N3O3/c19-11-8-10(7-6-9-4-2-1-3-5-9)12-13(15(20)21)17-18-14(12)16-11/h1-5,10H,6-8H2,(H,20,21)(H2,16,17,18,19)
• InChIKey: FAVZZLPTQKIQGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-4-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC传统名: 6-oxo-4-(2-phenylethyl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• 别名: 6-oxo-4-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.130083
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.07988365
• LogD (pH = 7.4): -1.1932454
• Log P: 2.2634876
• 摩尔折射率: 77.8564 cm^3
• 极化性: 28.710882 Å^3
• 极化表面积: 95.08 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: 4
• 质子供体: 3
• Log P: 2.42
• LOG S: -3.35
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4