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

• ChemBase编号: 438799
• 分子式: C20H22N4O4S
• 平均质量: 414.47808
• 单一同位素质量: 414.1361762
• SMILES: n1(c(nnc1CNC(=O)c1cc(cc(c1)OC)OC)SC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2cc(OC)cc(c2)OC)nnc1SC
• InChI: InChI=1S/C20H22N4O4S/c1-26-15-7-5-14(6-8-15)24-18(22-23-20(24)29-4)12-21-19(25)13-9-16(27-2)11-17(10-13)28-3/h5-11H,12H2,1-4H3,(H,21,25)
• InChIKey: QCOORGJKYCEVFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.023068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4873526
• LogD (pH = 7.4): 2.4873676
• Log P: 2.4873679
• 摩尔折射率: 123.7591 cm^3
• 极化性: 43.278465 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.31
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 4