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

• ChemBase编号: 747037
• 分子式: C24H21FN4OS
• 平均质量: 432.5131432
• 单一同位素质量: 432.14201053
• SMILES: n1(c(nnc1CNC(=O)C(c1ccccc1)c1ccccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H21FN4OS/c1-31-24-28-27-21(29(24)20-14-12-19(25)13-15-20)16-26-23(30)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,22H,16H2,1H3,(H,26,30)
• InChIKey: KPAWCTQRBAFLAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.517495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.760024
• LogD (pH = 7.4): 4.760036
• Log P: 4.7600393
• 摩尔折射率: 133.3068 cm^3
• 极化性: 47.009045 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -7.1
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6