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

• ChemBase编号: 682524
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1cnccc1)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)Cc1cccnc1
• InChI: InChI=1S/C22H28N4O2S/c1-18(2)17-29(27,28)22-24-13-21(26(22)15-19-8-5-4-6-9-19)16-25(3)14-20-10-7-11-23-12-20/h4-13,18H,14-17H2,1-3H3
• InChIKey: FWCNUSYVMHGXQX-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)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8787308
• LogD (pH = 7.4): 3.0887198
• Log P: 3.0921745
• 摩尔折射率: 116.5361 cm^3
• 极化性: 45.75884 Å^3
• 极化表面积: 68.09 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: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -1.87
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8