3-tert-butyl-4-(1H-imidazol-2-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 453965
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1ncc[nH]1
• Canonical SMILES: O=C1CC(c2ncc[nH]2)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C14H19N5O/c1-14(2,3)11-10-8(12-15-5-6-16-12)7-9(20)17-13(10)19(4)18-11/h5-6,8H,7H2,1-4H3,(H,15,16)(H,17,20)
• InChIKey: WOKFCTUWZUZIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-4-(1H-imidazol-2-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-tert-butyl-4-(1H-imidazol-2-yl)-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-4-(1H-imidazol-2-yl)-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.645079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.67578316
• LogD (pH = 7.4): 1.3534925
• Log P: 1.3886073
• 摩尔折射率: 87.6862 cm^3
• 极化性: 28.60043 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.68
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2