2-[4-(2,6-dimethoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 791136
• 分子式: C14H16N8O3
• 平均质量: 344.32864
• 单一同位素质量: 344.13453641
• SMILES: c1(c2nc(nc(c2)OC)OC)cn(nc1)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: COc1nc(OC)nc(c1)c1cnn(c1)CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C14H16N8O3/c1-21-15-6-11(20-21)18-12(23)8-22-7-9(5-16-22)10-4-13(24-2)19-14(17-10)25-3/h4-7H,8H2,1-3H3,(H,18,20,23)
• InChIKey: CWRBMWRNQXHSKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[4-(2,6-dimethoxypyrimidin-4-yl)pyrazol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[4-(2,6-dimethoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.827722
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.7274239
• LogD (pH = 7.4): 0.7273202
• Log P: 0.72747487
• 摩尔折射率: 112.0832 cm^3
• 极化性: 33.600384 Å^3
• 极化表面积: 121.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.71
• 极化表面积: 121.87 Å^2
• 可自由旋转的化学键: 6