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

• ChemBase编号: 682048
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: n1(c(nnc1CNC(=O)Cc1c(ccc(c1)OC)OC)SC)c1c(C)cccc1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)NCc1nnc(n1c1ccccc1C)SC)OC
• InChI: InChI=1S/C21H24N4O3S/c1-14-7-5-6-8-17(14)25-19(23-24-21(25)29-4)13-22-20(26)12-15-11-16(27-2)9-10-18(15)28-3/h5-11H,12-13H2,1-4H3,(H,22,26)
• InChIKey: OQGHZMAJMHKWLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.083241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1386106
• LogD (pH = 7.4): 3.138625
• Log P: 3.1386259
• 摩尔折射率: 126.3885 cm^3
• 极化性: 44.56738 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.26
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5