N-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase编号: 623217
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: c1(n(c(cn1)CN(C1CCCCC1)CC#C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C23H31N3O2S/c1-3-16-25(21-13-9-6-10-14-21)19-22-18-24-23(29(27,28)4-2)26(22)17-15-20-11-7-5-8-12-20/h1,5,7-8,11-12,18,21H,4,6,9-10,13-17,19H2,2H3
• InChIKey: HPGUSWNFGYTZQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-{[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-ylcyclohexanamine

理论计算性质

JChem

• Acid pKa: 19.793058
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1706543
• LogD (pH = 7.4): 3.9823642
• Log P: 4.0138936
• 摩尔折射率: 118.4342 cm^3
• 极化性: 46.21332 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.48
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9