{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}[(1-ethylpyrrolidin-3-yl)methyl]methylamine

• ChemBase编号: 412409
• 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(CC1CN(CC1)CC)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCN1CCC(C1)CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC)C
• InChI: InChI=1S/C22H34N4O2S/c1-4-25-13-11-20(17-25)16-24(3)18-21-15-23-22(29(27,28)5-2)26(21)14-12-19-9-7-6-8-10-19/h6-10,15,20H,4-5,11-14,16-18H2,1-3H3
• InChIKey: CTYGPJBPNDARGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}[(1-ethylpyrrolidin-3-yl)methyl]methylamine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}[(1-ethylpyrrolidin-3-yl)methyl]methylamine
• 别名: 1-(1-ethyl-3-pyrrolidinyl)-N-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.64020807
• LogD (pH = 7.4): 1.2461163
• Log P: 2.4277427
• 摩尔折射率: 120.1577 cm^3
• 极化性: 46.99581 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: 2.85
• LOG S: -1.52
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8