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

• ChemBase编号: 822788
• 分子式: C17H16ClN5O
• 平均质量: 341.79484
• 单一同位素质量: 341.10433784
• SMILES: c12c(C(c3c(n(nc3C)C)Cl)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: O=C1CC(c2c(N1)n(nc2)c1ccccc1)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H16ClN5O/c1-10-15(16(18)22(2)21-10)12-8-14(24)20-17-13(12)9-19-23(17)11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,20,24)
• InChIKey: CINQLDABSAIZNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.957719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9905456
• LogD (pH = 7.4): 1.9908322
• Log P: 1.990837
• 摩尔折射率: 104.7453 cm^3
• 极化性: 35.235004 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: 2.35
• LOG S: -3.7
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 2