ethyl({[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 673052
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1ccncc1)CC)CCc1ccccc1
• Canonical SMILES: CCN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C23H30N4O2S/c1-4-26(17-21-10-13-24-14-11-21)18-22-16-25-23(30(28,29)19(2)3)27(22)15-12-20-8-6-5-7-9-20/h5-11,13-14,16,19H,4,12,15,17-18H2,1-3H3
• InChIKey: OCOIXWNMQYHOJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: ethyl({[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: N-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.014044
• LogD (pH = 7.4): 3.4105814
• Log P: 3.4189126
• 摩尔折射率: 121.3799 cm^3
• 极化性: 47.523857 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: 3.31
• LOG S: -2.6
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8