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

• ChemBase编号: 792565
• 分子式: C20H21FN4O3S
• 平均质量: 416.4691432
• 单一同位素质量: 416.13183977
• SMILES: n1(c(nnc1CNC(=O)Cc1c(ccc(c1)OC)OC)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C20H21FN4O3S/c1-27-16-8-9-17(28-2)13(10-16)11-19(26)22-12-18-23-24-20(29-3)25(18)15-6-4-14(21)5-7-15/h4-10H,11-12H2,1-3H3,(H,22,26)
• InChIKey: VJMRNGKCBHBKIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.382575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7678912
• LogD (pH = 7.4): 2.7679024
• Log P: 2.7679064
• 摩尔折射率: 121.5637 cm^3
• 极化性: 42.488758 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.33
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5