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

• ChemBase编号: 422545
• 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(C(c1ncccc1)C)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C23H30N4O2S/c1-4-30(28,29)23-25-17-21(18-26(3)19(2)22-14-8-9-15-24-22)27(23)16-10-13-20-11-6-5-7-12-20/h5-9,11-12,14-15,17,19H,4,10,13,16,18H2,1-3H3
• InChIKey: JQYLYBVZOMGYLS-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)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(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): 3.506035
• LogD (pH = 7.4): 3.5870075
• Log P: 3.5881453
• 摩尔折射率: 120.8682 cm^3
• 极化性: 47.525787 Å^3
• 极化表面积: 68.09 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: 3.16
• LOG S: -2.89
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9