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

• ChemBase编号: 467120
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1ccncc1)CC)Cc1ccccc1
• Canonical SMILES: CCN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)Cc1ccncc1
• InChI: InChI=1S/C23H30N4O2S/c1-4-26(15-21-10-12-24-13-11-21)17-22-14-25-23(30(28,29)18-19(2)3)27(22)16-20-8-6-5-7-9-20/h5-14,19H,4,15-18H2,1-3H3
• InChIKey: LZIISFIEBNOOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• 别名: N-{[1-benzyl-2-(isobutylsulfonyl)-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): 3.0475297
• LogD (pH = 7.4): 3.4407578
• Log P: 3.4489825
• 摩尔折射率: 121.2847 cm^3
• 极化性: 47.601013 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: 3.6
• LOG S: -1.39
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8