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

• ChemBase编号: 432446
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: n1(c(nnc1CNC(=O)c1cc(c(cc1)OC)OC)SC)c1c(C)cccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCc1nnc(n1c1ccccc1C)SC
• InChI: InChI=1S/C20H22N4O3S/c1-13-7-5-6-8-15(13)24-18(22-23-20(24)28-4)12-21-19(25)14-9-10-16(26-2)17(11-14)27-3/h5-11H,12H2,1-4H3,(H,21,25)
• InChIKey: GNSMESDJGGCMHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.515841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1584451
• LogD (pH = 7.4): 3.1584604
• Log P: 3.1584606
• 摩尔折射率: 122.3371 cm^3
• 极化性: 42.514946 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.5
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4