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

• ChemBase编号: 513387
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c([nH]nc1C)SCC(=O)NCCc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CCNC(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H20N4OS/c1-3-12-4-6-13(7-5-12)8-9-16-14(20)10-21-15-17-11(2)18-19-15/h4-7H,3,8-10H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: ZLGXUQLMDLDFJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0381572
• LogD (pH = 7.4): 2.9898014
• Log P: 3.0388253
• 摩尔折射率: 87.737 cm^3
• 极化性: 32.86181 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.83
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7