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

• ChemBase编号: 614285
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c12c(C(c3n(ccn3)C(C)C)CC(=O)N1)c(n[nH]2)C
• Canonical SMILES: O=C1CC(c2nccn2C(C)C)c2c(N1)[nH]nc2C
• InChI: InChI=1S/C13H17N5O/c1-7(2)18-5-4-14-13(18)9-6-10(19)15-12-11(9)8(3)16-17-12/h4-5,7,9H,6H2,1-3H3,(H2,15,16,17,19)
• InChIKey: XLKCOZSJNRQTHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.945357
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14515884
• LogD (pH = 7.4): 0.43999735
• Log P: 0.4624538
• 摩尔折射率: 72.8319 cm^3
• 极化性: 26.7658 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 0.46
• LOG S: -1.48
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2