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

• ChemBase编号: 833854
• 分子式: C22H34N4O2S
• 平均质量: 418.59596
• 单一同位素质量: 418.24024735
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(CCN1CCCC1)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)CCN1CCCC1
• InChI: InChI=1S/C22H34N4O2S/c1-19(2)18-29(27,28)22-23-15-21(26(22)16-20-9-5-4-6-10-20)17-24(3)13-14-25-11-7-8-12-25/h4-6,9-10,15,19H,7-8,11-14,16-18H2,1-3H3
• InChIKey: SGVLOMYAVYOQLJ-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)[2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(methyl)[2-(pyrrolidin-1-yl)ethyl]amine
• 别名: N-{[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-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): 0.63733923
• LogD (pH = 7.4): 2.3882482
• Log P: 3.0098157
• 摩尔折射率: 119.6405 cm^3
• 极化性: 47.072807 Å^3
• 极化表面积: 58.44 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: 6
• 质子供体: 0
• Log P: 3.89
• LOG S: -0.97
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9