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

• ChemBase编号: 478933
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SC)c1c(C)cccc1
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1c1ccccc1C)SC
• InChI: InChI=1S/C16H20N4OS/c1-4-5-10-15(21)17-11-14-18-19-16(22-3)20(14)13-9-7-6-8-12(13)2/h4,6-9H,1,5,10-11H2,2-3H3,(H,17,21)
• InChIKey: HVKRPVSETZUYEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.544024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9052985
• LogD (pH = 7.4): 2.9053135
• Log P: 2.905314
• 摩尔折射率: 102.6132 cm^3
• 极化性: 35.22425 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.5
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6