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

• ChemBase编号: 412825
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n1(c(nnc1SCC)C(NC(=O)C1(c2ccccc2)CCCCC1)C)C
• Canonical SMILES: CCSc1nnc(n1C)C(NC(=O)C1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C20H28N4OS/c1-4-26-19-23-22-17(24(19)3)15(2)21-18(25)20(13-9-6-10-14-20)16-11-7-5-8-12-16/h5,7-8,11-12,15H,4,6,9-10,13-14H2,1-3H3,(H,21,25)
• InChIKey: BMHDTEABDWOTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-{1-[5-(ethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl}-1-phenylcyclohexane-1-carboxamide
• 别名: N-{1-[5-(ethylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.955833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0733366
• LogD (pH = 7.4): 4.0733624
• Log P: 4.073364
• 摩尔折射率: 108.692 cm^3
• 极化性: 41.421326 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: 2.29
• LOG S: -6.01
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5