N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-(4-methyl-3-phenyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 447029
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1(nc(c(c1)C)c1ccccc1)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1cc(c(n1)c1ccccc1)C
• InChI: InChI=1S/C15H16N6O/c1-11-9-21(19-15(11)12-6-4-3-5-7-12)10-14(22)17-13-8-16-20(2)18-13/h3-9H,10H2,1-2H3,(H,17,18,22)
• InChIKey: XMPFNRHAYYTVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-(4-methyl-3-phenyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(2-methyl-1,2,3-triazol-4-yl)-2-(4-methyl-3-phenylpyrazol-1-yl)acetamide
• 别名: 2-(4-methyl-3-phenyl-1H-pyrazol-1-yl)-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.82772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2064054
• LogD (pH = 7.4): 2.2063503
• Log P: 2.2065055
• 摩尔折射率: 107.2742 cm^3
• 极化性: 32.002167 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.65
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4