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

• ChemBase编号: 336527
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: c12c(NC(=O)CC1c1c(nc([nH]1)CC)C)n[nH]c2
• Canonical SMILES: CCc1nc(c([nH]1)C1CC(=O)Nc2c1c[nH]n2)C
• InChI: InChI=1S/C12H15N5O/c1-3-9-14-6(2)11(15-9)7-4-10(18)16-12-8(7)5-13-17-12/h5,7H,3-4H2,1-2H3,(H,14,15)(H2,13,16,17,18)
• InChIKey: IDZNNALZOKACAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.50456
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7015263
• LogD (pH = 7.4): 0.3824795
• Log P: 0.51463157
• 摩尔折射率: 69.3988 cm^3
• 极化性: 24.939064 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 0.35
• LOG S: -1.29
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 2