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

• ChemBase编号: 758357
• 分子式: C23H25FN4OS
• 平均质量: 424.5342032
• 单一同位素质量: 424.17331066
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccccc2)CCCCC1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C23H25FN4OS/c1-30-22-27-26-20(28(22)19-12-10-18(24)11-13-19)16-25-21(29)23(14-6-3-7-15-23)17-8-4-2-5-9-17/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H,25,29)
• InChIKey: JXGLSXZOXKGRFK-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}-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-1-phenylcyclohexane-1-carboxamide
• 别名: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.608287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.052214
• LogD (pH = 7.4): 5.052227
• Log P: 5.05223
• 摩尔折射率: 129.7136 cm^3
• 极化性: 45.89698 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -6.3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5