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

• ChemBase编号: 487482
• 分子式: C15H13FN4OS2
• 平均质量: 348.4183232
• 单一同位素质量: 348.05148128
• SMILES: n1(c(nnc1CNC(=O)c1sccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)c1cccs1
• InChI: InChI=1S/C15H13FN4OS2/c1-22-15-19-18-13(9-17-14(21)12-3-2-8-23-12)20(15)11-6-4-10(16)5-7-11/h2-8H,9H2,1H3,(H,17,21)
• InChIKey: IWQLMEBRMLOZII-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}thiophene-2-carboxamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.965754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0159497
• LogD (pH = 7.4): 3.0159647
• Log P: 3.015965
• 摩尔折射率: 101.4758 cm^3
• 极化性: 34.094105 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.67
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4