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

• ChemBase编号: 394881
• 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)C)n(nc2)CC
• Canonical SMILES: CCn1ncc2c1NC(=O)CC2c1[nH]cnc1C
• InChI: InChI=1S/C12H15N5O/c1-3-17-12-9(5-15-17)8(4-10(18)16-12)11-7(2)13-6-14-11/h5-6,8H,3-4H2,1-2H3,(H,13,14)(H,16,18)
• InChIKey: JVPNRWNVHBXUJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(4-methyl-1H-imidazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-ethyl-4-(5-methyl-3H-imidazol-4-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-ethyl-4-(4-methyl-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: 13.206188
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1206748
• LogD (pH = 7.4): -0.3851204
• Log P: -0.3336515
• 摩尔折射率: 79.2356 cm^3
• 极化性: 24.936586 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: -0.28
• LOG S: -2.06
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2