{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase编号: 371107
• 分子式: C22H34N4O2S
• 平均质量: 418.59596
• 单一同位素质量: 418.24024735
• SMILES: c1(n(c(cn1)CN(CCN1CCCC1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(CCN1CCCC1)C
• InChI: InChI=1S/C22H34N4O2S/c1-3-29(27,28)22-23-18-21(19-24(2)16-17-25-13-7-8-14-25)26(22)15-9-12-20-10-5-4-6-11-20/h4-6,10-11,18H,3,7-9,12-17,19H2,1-2H3
• InChIKey: JPQLIZRWQWUIFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4810604
• LogD (pH = 7.4): 2.2323303
• Log P: 2.8555505
• 摩尔折射率: 120.0009 cm^3
• 极化性: 46.996914 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: 3.67
• LOG S: -1.49
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 10