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

• ChemBase编号: 394651
• 分子式: C26H31FN4O2S
• 平均质量: 482.6133432
• 单一同位素质量: 482.21517547
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)C1(c2ccccc2)CCCCC1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NC(=O)C1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C26H31FN4O2S/c1-19(28-24(32)26(15-7-4-8-16-26)20-9-5-3-6-10-20)23-29-30-25(31(23)2)34-18-17-33-22-13-11-21(27)12-14-22/h3,5-6,9-14,19H,4,7-8,15-18H2,1-2H3,(H,28,32)
• InChIKey: KHJROGLXLUVRRY-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]-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylcyclohexane-1-carboxamide
• 别名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.678918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3473735
• LogD (pH = 7.4): 5.3473973
• Log P: 5.3473997
• 摩尔折射率: 134.866 cm^3
• 极化性: 51.35497 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -7.83
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9