{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 481145
• 分子式: C22H29N3O2S2
• 平均质量: 431.61456
• 单一同位素质量: 431.17011918
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1c(ccs1)C)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)Cc1sccc1C
• InChI: InChI=1S/C22H29N3O2S2/c1-17(2)16-29(26,27)22-23-12-20(25(22)13-19-8-6-5-7-9-19)14-24(4)15-21-18(3)10-11-28-21/h5-12,17H,13-16H2,1-4H3
• InChIKey: UJQSGEJCENOMAL-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)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: 1-[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0794635
• LogD (pH = 7.4): 4.7172136
• Log P: 4.73615
• 摩尔折射率: 120.6241 cm^3
• 极化性: 47.06778 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.66
• LOG S: -3.47
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8