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

• ChemBase编号: 777016
• 分子式: C14H11N5O3
• 平均质量: 297.26884
• 单一同位素质量: 297.08618924
• SMILES: c12c(NC(=O)CC2c2nc3c([nH]2)cccc3)[nH]nc1C(=O)O
• Canonical SMILES: O=C1Nc2[nH]nc(c2C(C1)c1nc2c([nH]1)cccc2)C(=O)O
• InChI: InChI=1S/C14H11N5O3/c20-9-5-6(10-11(14(21)22)18-19-13(10)17-9)12-15-7-3-1-2-4-8(7)16-12/h1-4,6H,5H2,(H,15,16)(H,21,22)(H2,17,18,19,20)
• InChIKey: JKBZPEQUHAZRMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.119105
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.2050487
• LogD (pH = 7.4): -2.5331373
• Log P: -0.7524039
• 摩尔折射率: 77.0162 cm^3
• 极化性: 29.419907 Å^3
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.94
• LOG S: -2.17
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 2