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

• ChemBase编号: 376175
• 分子式: C14H16N8O
• 平均质量: 312.32984
• 单一同位素质量: 312.14470717
• SMILES: c1(c2nc(cc(n2)C)C)cn(nc1)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C14H16N8O/c1-9-4-10(2)18-14(17-9)11-5-16-22(7-11)8-13(23)19-12-6-15-21(3)20-12/h4-7H,8H2,1-3H3,(H,19,20,23)
• InChIKey: JOZCTEMWNRRVQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[4-(4,6-dimethylpyrimidin-2-yl)pyrazol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[4-(4,6-dimethylpyrimidin-2-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: 10.827721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6081467
• LogD (pH = 7.4): 0.60875523
• Log P: 0.6089215
• 摩尔折射率: 118.7272 cm^3
• 极化性: 31.364685 Å^3
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.03
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4