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

• ChemBase编号: 499520
• 分子式: C22H31N5O2S
• 平均质量: 429.57884
• 单一同位素质量: 429.21984626
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1cn(nc1)C)CC)Cc1ccccc1
• Canonical SMILES: CCN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C22H31N5O2S/c1-5-26(14-20-11-24-25(4)13-20)16-21-12-23-22(30(28,29)17-18(2)3)27(21)15-19-9-7-6-8-10-19/h6-13,18H,5,14-17H2,1-4H3
• InChIKey: HSOOQUBTIQXQRP-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)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(ethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8509328
• LogD (pH = 7.4): 3.090421
• Log P: 3.0945148
• 摩尔折射率: 132.345 cm^3
• 极化性: 47.068974 Å^3
• 极化表面积: 73.02 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: 7
• 质子供体: 0
• Log P: 3.21
• LOG S: -1.92
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8