5-(1-ethyl-1H-imidazol-5-yl)-1-[2-(ethylsulfanyl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 549383
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: c1(c2n(cnc2)CC)c(ncn1CCSCC)c1ccccc1
• Canonical SMILES: CCSCCn1cnc(c1c1cncn1CC)c1ccccc1
• InChI: InChI=1S/C18H22N4S/c1-3-21-13-19-12-16(21)18-17(15-8-6-5-7-9-15)20-14-22(18)10-11-23-4-2/h5-9,12-14H,3-4,10-11H2,1-2H3
• InChIKey: MGAHHUYKDPHGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-1H-imidazol-5-yl)-1-[2-(ethylsulfanyl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(3-ethylimidazol-4-yl)-1-[2-(ethylsulfanyl)ethyl]-4-phenylimidazole
• 别名: 3'-ethyl-3-[2-(ethylthio)ethyl]-5-phenyl-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6490784
• LogD (pH = 7.4): 3.090696
• Log P: 3.1061683
• 摩尔折射率: 98.0887 cm^3
• 极化性: 39.89402 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 5.16
• LOG S: -5.99
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 7