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

• ChemBase编号: 448674
• 分子式: C24H22N6
• 平均质量: 394.47168
• 单一同位素质量: 394.19059473
• SMILES: c1(n(cnc1c1ccccc1)Cc1c(n2cncc2)cccc1)c1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1c1n(cnc1c1ccccc1)Cc1ccccc1n1ccnc1
• InChI: InChI=1S/C24H22N6/c1-2-28-15-13-26-24(28)23-22(19-8-4-3-5-9-19)27-18-30(23)16-20-10-6-7-11-21(20)29-14-12-25-17-29/h3-15,17-18H,2,16H2,1H3
• InChIKey: SCQBGQDEBUPDKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.228479
• LogD (pH = 7.4): 3.9678698
• Log P: 4.0059505
• 摩尔折射率: 138.8139 cm^3
• 极化性: 47.317097 Å^3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.27
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 6