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

• ChemBase编号: 440465
• 分子式: C17H21FN4OS
• 平均质量: 348.4382432
• 单一同位素质量: 348.14201053
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C17H21FN4OS/c1-24-17-21-20-15(22(17)14-9-7-13(18)8-10-14)11-19-16(23)12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H,19,23)
• InChIKey: WTVMKHXHKVWWSE-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}cyclohexanecarboxamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}cyclohexanecarboxamide
• 别名: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.674381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.362396
• LogD (pH = 7.4): 3.362409
• Log P: 3.3624115
• 摩尔折射率: 105.1176 cm^3
• 极化性: 36.323097 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: 2.18
• LOG S: -5.06
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4