N-{2-[1-cyclohexyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 382773
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCNS(=O)(=O)C)C1CCCCC1
• Canonical SMILES: CS(=O)(=O)NCCc1nc(nn1C1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C19H28N4O2S/c1-26(24,25)20-15-14-19-21-18(13-12-16-8-4-2-5-9-16)22-23(19)17-10-6-3-7-11-17/h2,4-5,8-9,17,20H,3,6-7,10-15H2,1H3
• InChIKey: ARHNWYVBYNOPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-cyclohexyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[2-cyclohexyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl}methanesulfonamide
• 别名: N-{2-[1-cyclohexyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.240602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1033447
• LogD (pH = 7.4): 3.1033485
• Log P: 3.1034064
• 摩尔折射率: 114.6416 cm^3
• 极化性: 40.456295 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.54
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 7