2-(4-ethoxyphenyl)-1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1H-imidazole

• ChemBase编号: 381142
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(n(c(nc1)SC)C)Cn1c(ncc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1nccn1Cc1cnc(n1C)SC
• InChI: InChI=1S/C17H20N4OS/c1-4-22-15-7-5-13(6-8-15)16-18-9-10-21(16)12-14-11-19-17(23-3)20(14)2/h5-11H,4,12H2,1-3H3
• InChIKey: JHRHIZDGGVKSNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-(4-ethoxyphenyl)-1-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}imidazole
• 别名: 5-{[2-(4-ethoxyphenyl)-1H-imidazol-1-yl]methyl}-1-methyl-2-(methylthio)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.554158
• LogD (pH = 7.4): 3.3386405
• Log P: 3.3645062
• 摩尔折射率: 104.7967 cm^3
• 极化性: 36.599567 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.01
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6