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

• ChemBase编号: 581546
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: n1(c(nnc1CNC(=O)CCc1ccc(cc1)C)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C21H24N4OS/c1-15-8-10-17(11-9-15)12-13-20(26)22-14-19-23-24-21(27-3)25(19)18-7-5-4-6-16(18)2/h4-11H,12-14H2,1-3H3,(H,22,26)
• InChIKey: KJBQCEMYIANHQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.618654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4119434
• LogD (pH = 7.4): 4.411958
• Log P: 4.4119587
• 摩尔折射率: 123.1043 cm^3
• 极化性: 43.15095 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: 3.1
• LOG S: -6.28
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6