{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[3-(pyrrolidin-1-yl)propyl]amine

• ChemBase编号: 849623
• 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(CCCN1CCCC1)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)CCCN1CCCC1
• InChI: InChI=1S/C23H36N4O2S/c1-20(2)19-30(28,29)23-24-16-22(27(23)17-21-10-5-4-6-11-21)18-25(3)12-9-15-26-13-7-8-14-26/h4-6,10-11,16,20H,7-9,12-15,17-19H2,1-3H3
• InChIKey: JDWSWHUOKOJVOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07322906
• LogD (pH = 7.4): 1.8834788
• Log P: 3.0697756
• 摩尔折射率: 124.5059 cm^3
• 极化性: 48.915356 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: 4.08
• LOG S: -1.63
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 10