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

• ChemBase编号: 773254
• 分子式: C18H23FN4OS
• 平均质量: 362.4648232
• 单一同位素质量: 362.1576606
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1C)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C18H23FN4OS/c1-23-16(11-20-17(24)14-5-3-2-4-6-14)21-22-18(23)25-12-13-7-9-15(19)10-8-13/h7-10,14H,2-6,11-12H2,1H3,(H,20,24)
• InChIKey: OKWAEYQFUYGWDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.130589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.325119
• LogD (pH = 7.4): 3.3251472
• Log P: 3.325148
• 摩尔折射率: 99.6825 cm^3
• 极化性: 37.421673 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: 1.86
• LOG S: -5.57
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6