4-(5-ethylpyridin-2-yl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 678345
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c12c(C(c3ncc(cc3)CC)CC(=O)N2)cnn1CC(C)C
• Canonical SMILES: CCc1ccc(nc1)C1CC(=O)Nc2c1cnn2CC(C)C
• InChI: InChI=1S/C17H22N4O/c1-4-12-5-6-15(18-8-12)13-7-16(22)20-17-14(13)9-19-21(17)10-11(2)3/h5-6,8-9,11,13H,4,7,10H2,1-3H3,(H,20,22)
• InChIKey: YZUXBJPLDXRHBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.247614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5250733
• LogD (pH = 7.4): 2.5685112
• Log P: 2.569097
• 摩尔折射率: 97.8178 cm^3
• 极化性: 32.71198 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.1
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4