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

• ChemBase编号: 690280
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1c(nn2C)c1ccccn1
• InChI: InChI=1S/C16H17N7O/c1-3-23-15(18-9-19-23)10-8-12(24)20-16-13(10)14(21-22(16)2)11-6-4-5-7-17-11/h4-7,9-10H,3,8H2,1-2H3,(H,20,24)
• InChIKey: JKHUQXDJGGLBAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.138163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8754924
• LogD (pH = 7.4): 0.8755709
• Log P: 0.8755726
• 摩尔折射率: 111.4989 cm^3
• 极化性: 34.076992 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.11
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 3