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

• ChemBase编号: 358153
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c12c(C(c3ncnn3CC)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1cnn2c1ccccc1
• InChI: InChI=1S/C16H16N6O/c1-2-21-15(17-10-19-21)12-8-14(23)20-16-13(12)9-18-22(16)11-6-4-3-5-7-11/h3-7,9-10,12H,2,8H2,1H3,(H,20,23)
• InChIKey: VELMOAQXAAVBMN-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-phenyl-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-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(1-ethyl-1H-1,2,4-triazol-5-yl)-1-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 12.939264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3321903
• LogD (pH = 7.4): 1.3322753
• Log P: 1.3322775
• 摩尔折射率: 98.7219 cm^3
• 极化性: 32.521973 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.22
• LOG S: -2.49
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3