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

• ChemBase编号: 505470
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1(c(nnc1CNC(=O)C(C)C)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)C(C)C
• InChI: InChI=1S/C15H20N4OS/c1-10(2)14(20)16-9-13-17-18-15(21-4)19(13)12-8-6-5-7-11(12)3/h5-8,10H,9H2,1-4H3,(H,16,20)
• InChIKey: UVJLRBDZZPFHFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.449577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8631356
• LogD (pH = 7.4): 2.8631504
• Log P: 2.8631508
• 摩尔折射率: 97.9416 cm^3
• 极化性: 33.622208 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.26
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3