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

• ChemBase编号: 863067
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)C1CCCCC1)C)C
• Canonical SMILES: O=C(C1CCCCC1)NC(c1nnc(n1C)SCc1ccccc1C)C
• InChI: InChI=1S/C20H28N4OS/c1-14-9-7-8-12-17(14)13-26-20-23-22-18(24(20)3)15(2)21-19(25)16-10-5-4-6-11-16/h7-9,12,15-16H,4-6,10-11,13H2,1-3H3,(H,21,25)
• InChIKey: AIXMUEIJXAHNCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.099725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.264606
• LogD (pH = 7.4): 4.264631
• Log P: 4.2646317
• 摩尔折射率: 109.0012 cm^3
• 极化性: 41.345554 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: 2.48
• LOG S: -6.29
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6