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

• ChemBase编号: 837485
• 分子式: C14H16N8O3
• 平均质量: 344.32864
• 单一同位素质量: 344.13453641
• SMILES: c1(c2nc(cc(n2)OC)OC)cn(nc1)CC(=O)Nc1nnn(c1)C
• Canonical SMILES: COc1cc(OC)nc(n1)c1cnn(c1)CC(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C14H16N8O3/c1-21-7-10(19-20-21)16-11(23)8-22-6-9(5-15-22)14-17-12(24-2)4-13(18-14)25-3/h4-7H,8H2,1-3H3,(H,16,23)
• InChIKey: QZFWOERINWIIRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.844674
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.0812324
• LogD (pH = 7.4): 1.0812969
• Log P: 1.0814502
• 摩尔折射率: 122.526 cm^3
• 极化性: 32.973495 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: 0.27
• LOG S: -3.25
• 极化表面积: 121.87 Å^2
• 可自由旋转的化学键: 6