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

• ChemBase编号: 363054
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Cc1nc(n[nH]1)c1ccccc1)C
• Canonical SMILES: O=C(Cc1[nH]nc(n1)c1ccccc1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H17N7O/c1-9(14-17-10(2)19-21-14)16-13(23)8-12-18-15(22-20-12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,16,23)(H,17,19,21)(H,18,20,22)
• InChIKey: OTHOSDXHWPEZAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3682437
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.069108
• LogD (pH = 7.4): 1.7656697
• Log P: 2.0750833
• 摩尔折射率: 97.7537 cm^3
• 极化性: 32.396797 Å^3
• 极化表面积: 112.24 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: 3
• Log P: 0.68
• LOG S: -2.05
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 5