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

• ChemBase编号: 583570
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c1(n(c(cn1)CN(CCc1ncccc1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(CCc1ccccn1)C
• InChI: InChI=1S/C23H30N4O2S/c1-3-30(28,29)23-25-18-22(19-26(2)17-14-21-13-7-8-15-24-21)27(23)16-9-12-20-10-5-4-6-11-20/h4-8,10-11,13,15,18H,3,9,12,14,16-17,19H2,1-2H3
• InChIKey: KVIIOYRFNLHODG-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-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(2-pyridinyl)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): 2.4811456
• LogD (pH = 7.4): 3.2304635
• Log P: 3.2563937
• 摩尔折射率: 121.0737 cm^3
• 极化性: 47.45161 Å^3
• 极化表面积: 68.09 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: 3.18
• LOG S: -3.16
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 10