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

• ChemBase编号: 555275
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(c2n(ccn2)CC)c(ncn1CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: CCn1ccnc1c1n(cnc1c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C20H22N6/c1-3-24-11-10-22-20(24)19-18(17-7-5-4-6-8-17)23-15-26(19)14-13-25-12-9-21-16(25)2/h4-12,15H,3,13-14H2,1-2H3
• InChIKey: GRGVZUBXFIGJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-1H-imidazol-2-yl)-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(1-ethylimidazol-2-yl)-1-[2-(2-methylimidazol-1-yl)ethyl]-4-phenylimidazole
• 别名: 1-ethyl-3'-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): 1.2303944
• LogD (pH = 7.4): 2.3019888
• Log P: 2.5483046
• 摩尔折射率: 112.6341 cm^3
• 极化性: 40.506977 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: 2.19
• LOG S: -3.6
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 6