2-[3-(4-fluorophenyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzoic acid

• ChemBase编号: 484572
• 分子式: C19H14FN3O3
• 平均质量: 351.3311632
• 单一同位素质量: 351.10191954
• SMILES: c12c(NC(=O)CC1c1c(C(=O)O)cccc1)[nH]nc2c1ccc(cc1)F
• Canonical SMILES: O=C1CC(c2ccccc2C(=O)O)c2c(N1)[nH]nc2c1ccc(cc1)F
• InChI: InChI=1S/C19H14FN3O3/c20-11-7-5-10(6-8-11)17-16-14(9-15(24)21-18(16)23-22-17)12-3-1-2-4-13(12)19(25)26/h1-8,14H,9H2,(H,25,26)(H2,21,22,23,24)
• InChIKey: KZNJVUTXYOSBQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8547347
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5111727
• LogD (pH = 7.4): -0.07416349
• Log P: 3.1642776
• 摩尔折射率: 94.007 cm^3
• 极化性: 35.662376 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.65
• LOG S: -4.03
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3