N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]cyclohexanecarboxamide

• ChemBase编号: 836293
• 分子式: C20H27FN4O2S
• 平均质量: 406.5173832
• 单一同位素质量: 406.18387534
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)C1CCCCC1)C)C
• Canonical SMILES: CC(c1nnc(n1C)SCCOc1ccc(cc1)F)NC(=O)C1CCCCC1
• InChI: InChI=1S/C20H27FN4O2S/c1-14(22-19(26)15-6-4-3-5-7-15)18-23-24-20(25(18)2)28-13-12-27-17-10-8-16(21)9-11-17/h8-11,14-15H,3-7,12-13H2,1-2H3,(H,22,26)
• InChIKey: XADHIHQECVRLEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]cyclohexanecarboxamide
• IUPAC传统名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexanecarboxamide
• 别名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.722485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.657555
• LogD (pH = 7.4): 3.6575792
• Log P: 3.6575813
• 摩尔折射率: 110.27 cm^3
• 极化性: 41.797615 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -6.29
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8