{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase编号: 736814
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CC#C)CC=C)CC(C)C
• Canonical SMILES: C=CCN(Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1)CC#C
• InChI: InChI=1S/C21H27N3O2S/c1-5-12-23(13-6-2)16-20-14-22-21(24(20)15-18(3)4)27(25,26)17-19-10-8-7-9-11-19/h1,6-11,14,18H,2,12-13,15-17H2,3-4H3
• InChIKey: JOTBHLQDWXLELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine

理论计算性质

JChem

• Acid pKa: 17.611462
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.461846
• LogD (pH = 7.4): 3.5435588
• Log P: 3.5447066
• 摩尔折射率: 110.8233 cm^3
• 极化性: 43.09235 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -2.4
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 10