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

• ChemBase编号: 671463
• 分子式: C18H23FN4OS
• 平均质量: 362.4648232
• 单一同位素质量: 362.1576606
• SMILES: n1(c(nnc1CCNC(=O)C1CCCCC1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)C1CCCCC1
• InChI: InChI=1S/C18H23FN4OS/c1-25-18-22-21-16(23(18)15-9-7-14(19)8-10-15)11-12-20-17(24)13-5-3-2-4-6-13/h7-10,13H,2-6,11-12H2,1H3,(H,20,24)
• InChIKey: KKNCYHLLHZYZTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.866337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5993955
• LogD (pH = 7.4): 3.599424
• Log P: 3.5994241
• 摩尔折射率: 109.817 cm^3
• 极化性: 38.161106 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.44
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5