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

• ChemBase编号: 587024
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(n(c(cn1)CN(Cc1ccncc1)CC)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1ccncc1)CC
• InChI: InChI=1S/C22H28N4O3S/c1-3-25(16-20-9-11-23-12-10-20)18-21-15-24-22(30(27,28)14-13-29-2)26(21)17-19-7-5-4-6-8-19/h4-12,15H,3,13-14,16-18H2,1-2H3
• InChIKey: IUQIMZVREZHIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• 别名: ({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)ethyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• Acid pKa: 18.095692
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7567886
• LogD (pH = 7.4): 2.1494958
• Log P: 2.1577039
• 摩尔折射率: 118.1704 cm^3
• 极化性: 46.45288 Å^3
• 极化表面积: 77.32 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: 7
• 质子供体: 0
• Log P: 2.3
• LOG S: -0.29
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9