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

• ChemBase编号: 622650
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1cn(nc1)C)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C21H29N5O2S/c1-17(2)16-29(27,28)21-22-11-20(26(21)14-18-8-6-5-7-9-18)15-24(3)12-19-10-23-25(4)13-19/h5-11,13,17H,12,14-16H2,1-4H3
• InChIKey: RPNOBXJQGCUBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5872126
• LogD (pH = 7.4): 2.7354484
• Log P: 2.737707
• 摩尔折射率: 127.5964 cm^3
• 极化性: 45.22849 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.68
• LOG S: -1.98
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8