{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(ethyl)[2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase编号: 464044
• 分子式: C23H36N4O2S
• 平均质量: 432.62254
• 单一同位素质量: 432.25589741
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(CCN1CCCC1)CC)Cc1ccccc1
• Canonical SMILES: CCN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)CCN1CCCC1
• InChI: InChI=1S/C23H36N4O2S/c1-4-25(14-15-26-12-8-9-13-26)18-22-16-24-23(30(28,29)19-20(2)3)27(22)17-21-10-6-5-7-11-21/h5-7,10-11,16,20H,4,8-9,12-15,17-19H2,1-3H3
• InChIKey: IAQPJZGRGPNSRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(ethyl)[2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(ethyl)[2-(pyrrolidin-1-yl)ethyl]amine
• 别名: N-{[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]methyl}-N-ethyl-2-(1-pyrrolidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99666286
• LogD (pH = 7.4): 2.7476056
• Log P: 3.3666236
• 摩尔折射率: 124.3891 cm^3
• 极化性: 48.91535 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.42
• LOG S: -1.26
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9