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

• ChemBase编号: 665994
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: n1(c(c(nc1)c1ccccc1)CCSC)Cc1n(cnc1)CCOC
• Canonical SMILES: CSCCc1n(cnc1c1ccccc1)Cc1cncn1CCOC
• InChI: InChI=1S/C19H24N4OS/c1-24-10-9-22-14-20-12-17(22)13-23-15-21-19(18(23)8-11-25-2)16-6-4-3-5-7-16/h3-7,12,14-15H,8-11,13H2,1-2H3
• InChIKey: UACJSWJQMCNBCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5876878
• LogD (pH = 7.4): 2.5661077
• Log P: 2.665222
• 摩尔折射率: 104.2972 cm^3
• 极化性: 40.915817 Å^3
• 极化表面积: 44.87 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: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.29
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 9