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

• ChemBase编号: 597440
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(n(c(cn1)CN(Cc1ccncc1)CC)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC)Cc1ccncc1
• InChI: InChI=1S/C22H28N4O2S/c1-3-25(17-20-10-13-23-14-11-20)18-21-16-24-22(29(27,28)4-2)26(21)15-12-19-8-6-5-7-9-19/h5-11,13-14,16H,3-4,12,15,17-18H2,1-2H3
• InChIKey: ZBLSTGZLLWJYAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793058
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.444486
• LogD (pH = 7.4): 2.841792
• Log P: 2.8501484
• 摩尔折射率: 117.0441 cm^3
• 极化性: 45.681637 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: 3.0
• LOG S: -2.22
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8