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

• ChemBase编号: 392204
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: c1(n(c(cn1)CN(C1CCCCC1)CC#C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(C1CCCCC1)CC#C
• InChI: InChI=1S/C19H31N3O2S/c1-4-7-14-22-18(15-20-19(22)25(23,24)6-3)16-21(13-5-2)17-11-9-8-10-12-17/h2,15,17H,4,6-14,16H2,1,3H3
• InChIKey: AEVDHKPYRYITIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4809978
• LogD (pH = 7.4): 3.2930942
• Log P: 3.3246582
• 摩尔折射率: 102.9402 cm^3
• 极化性: 40.37998 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: 4.32
• LOG S: -2.57
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7