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

• ChemBase编号: 853974
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1(c(nnc1)CCC(=O)N(Cc1cc(SC)ccc1)C)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CCc1nncn1C)C
• InChI: InChI=1S/C15H20N4OS/c1-18(10-12-5-4-6-13(9-12)21-3)15(20)8-7-14-17-16-11-19(14)2/h4-6,9,11H,7-8,10H2,1-3H3
• InChIKey: YTEYRFRYFUDFEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0588535
• LogD (pH = 7.4): 1.0590253
• Log P: 1.0590274
• 摩尔折射率: 88.4468 cm^3
• 极化性: 32.91509 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.27
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6