3-(4-chlorophenyl)-4-(1-ethyl-1H-imidazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 775064
• 分子式: C17H16ClN5O
• 平均质量: 341.79484
• 单一同位素质量: 341.10433784
• SMILES: c12c(NC(=O)CC1c1n(cnc1)CC)[nH]nc2c1ccc(cc1)Cl
• Canonical SMILES: CCn1cncc1C1CC(=O)Nc2c1c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClN5O/c1-2-23-9-19-8-13(23)12-7-14(24)20-17-15(12)16(21-22-17)10-3-5-11(18)6-4-10/h3-6,8-9,12H,2,7H2,1H3,(H2,20,21,22,24)
• InChIKey: KXASHLOVUWZJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-4-(1-ethyl-1H-imidazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-(4-chlorophenyl)-4-(3-ethylimidazol-4-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-(4-chlorophenyl)-4-(1-ethyl-1H-imidazol-5-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 10.606101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7825603
• LogD (pH = 7.4): 2.2339077
• Log P: 2.2720988
• 摩尔折射率: 93.8938 cm^3
• 极化性: 35.950962 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.02
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3