4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1,3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 613776
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: c12c(C(c3c(n4nccc4)ccc(c3)F)CC(=O)N2)c(nn1C)C
• Canonical SMILES: O=C1CC(c2cc(F)ccc2n2cccn2)c2c(N1)n(C)nc2C
• InChI: InChI=1S/C17H16FN5O/c1-10-16-13(9-15(24)20-17(16)22(2)21-10)12-8-11(18)4-5-14(12)23-7-3-6-19-23/h3-8,13H,9H2,1-2H3,(H,20,24)
• InChIKey: HZWJVLXSBVCICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1,3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1,3-dimethyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1,3-dimethyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.276534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8139427
• LogD (pH = 7.4): 1.8144763
• Log P: 1.8144836
• 摩尔折射率: 100.1558 cm^3
• 极化性: 32.999878 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.32
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 2