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

• ChemBase编号: 549229
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1(c(nc(c1)C)c1ccccc1)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: O=C(Cn1cc(nc1c1ccccc1)C)Nc1cnn(n1)C
• InChI: InChI=1S/C15H16N6O/c1-11-9-21(15(17-11)12-6-4-3-5-7-12)10-14(22)18-13-8-16-20(2)19-13/h3-9H,10H2,1-2H3,(H,18,19,22)
• InChIKey: PRQOHNCYGIHWNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.846217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94593835
• LogD (pH = 7.4): 1.4786686
• Log P: 1.493495
• 摩尔折射率: 106.11 cm^3
• 极化性: 31.33323 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: 1.35
• LOG S: -3.37
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4