3-(4-fluorophenyl)-4-(4-methanesulfonylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 372222
• 分子式: C19H16FN3O3S
• 平均质量: 385.4120432
• 单一同位素质量: 385.08964061
• SMILES: c12c(NC(=O)CC2c2ccc(S(=O)(=O)C)cc2)[nH]nc1c1ccc(cc1)F
• Canonical SMILES: O=C1CC(c2ccc(cc2)S(=O)(=O)C)c2c(N1)[nH]nc2c1ccc(cc1)F
• InChI: InChI=1S/C19H16FN3O3S/c1-27(25,26)14-8-4-11(5-9-14)15-10-16(24)21-19-17(15)18(22-23-19)12-2-6-13(20)7-3-12/h2-9,15H,10H2,1H3,(H2,21,22,23,24)
• InChIKey: TYOBHZCMXYNVML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-(4-methanesulfonylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-(4-methanesulfonylphenyl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 10.7429695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.346915
• LogD (pH = 7.4): 2.3468096
• Log P: 2.347003
• 摩尔折射率: 100.7544 cm^3
• 极化性: 39.314972 Å^3
• 极化表面积: 91.92 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: 2
• Log P: 2.37
• LOG S: -4.03
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 3