2-[5-(5-methyl-2H-1,2,3-triazol-4-yl)-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 547767
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1(n(nc(n1)CC(=O)N)Cc1ccc(cc1)C)c1n[nH]nc1C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1n[nH]nc1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C15H17N7O/c1-9-3-5-11(6-4-9)8-22-15(14-10(2)18-21-19-14)17-13(20-22)7-12(16)23/h3-6H,7-8H2,1-2H3,(H2,16,23)(H,18,19,21)
• InChIKey: WMWLUFMOKNKVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-methyl-2H-1,2,3-triazol-4-yl)-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(5-methyl-2H-1,2,3-triazol-4-yl)-1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(4-methylbenzyl)-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.828604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6808902
• LogD (pH = 7.4): 1.6793418
• Log P: 1.680912
• 摩尔折射率: 108.5171 cm^3
• 极化性: 32.251774 Å^3
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.08
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 5