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

• ChemBase编号: 452431
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: n1(c(nnc1CNC(=O)Cc1ccccc1)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C19H20N4OS/c1-14-8-6-7-11-16(14)23-17(21-22-19(23)25-2)13-20-18(24)12-15-9-4-3-5-10-15/h3-11H,12-13H2,1-2H3,(H,20,24)
• InChIKey: GSMXKCQZHNEFLZ-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}-2-phenylacetamide
• IUPAC传统名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide
• 别名: N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.372552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4539533
• LogD (pH = 7.4): 3.4539678
• Log P: 3.4539685
• 摩尔折射率: 113.4621 cm^3
• 极化性: 39.539967 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.37
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5