1-(4-fluorophenyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase编号: 122228
• 分子式: C15H12FN3O2
• 平均质量: 285.2730832
• 单一同位素质量: 285.09135486
• SMILES: c12n(nc(c1c(C(=O)O)cc(n2)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c2c1nc(C)cc2C(=O)O)C
• InChI: InChI=1S/C15H12FN3O2/c1-8-7-12(15(20)21)13-9(2)18-19(14(13)17-8)11-5-3-10(16)4-6-11/h3-7H,1-2H3,(H,20,21)
• InChIKey: PANIZACEQJWOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• 别名: 1-(4-fluorophenyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

登记号

• PubChem SID: 162216581
• PubChem CID: 16394843

理论计算性质

• LogD (pH = 5.5): 0.3151543
• LogD (pH = 7.4): -1.0795557
• Log P: 2.290757
• 摩尔折射率: 75.1987 cm^3
• 极化性: 28.88213 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.5212283
• 质子受体: 4
• 质子供体: 1