N-({1-[(4-methylphenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}methyl)acetamide

• ChemBase编号: 734802
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n1(c(nc(n1)CCSC)CNC(=O)C)Cc1ccc(cc1)C
• Canonical SMILES: CSCCc1nn(c(n1)CNC(=O)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C16H22N4OS/c1-12-4-6-14(7-5-12)11-20-16(10-17-13(2)21)18-15(19-20)8-9-22-3/h4-7H,8-11H2,1-3H3,(H,17,21)
• InChIKey: PZXQIMJLESHKRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.673099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.558597
• LogD (pH = 7.4): 2.5586243
• Log P: 2.5586247
• 摩尔折射率: 102.7391 cm^3
• 极化性: 34.608467 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.67
• LOG S: -2.95
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7