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

• ChemBase编号: 539369
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c12c(n[nH]c2c2ccccc2)NC(=O)CC1c1ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1c([nH]n2)c1ccccc1
• InChI: InChI=1S/C16H16N6O/c1-2-22-16(17-9-18-22)11-8-12(23)19-15-13(11)14(20-21-15)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3,(H2,19,20,21,23)
• InChIKey: DBQZBHKLDCXPTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.281912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6229577
• LogD (pH = 7.4): 1.6229804
• Log P: 1.623036
• 摩尔折射率: 100.1215 cm^3
• 极化性: 33.188168 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.93
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3