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

• ChemBase编号: 540133
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(n(cnc1c1ccccc1)C(c1cn(nc1)C)C)c1n(cnc1)CC
• Canonical SMILES: CCn1cncc1c1c(ncn1C(c1cnn(c1)C)C)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-4-25-13-21-11-18(25)20-19(16-8-6-5-7-9-16)22-14-26(20)15(2)17-10-23-24(3)12-17/h5-15H,4H2,1-3H3
• InChIKey: FQRGNDBRZSMFLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1831045
• LogD (pH = 7.4): 2.614614
• Log P: 2.6296773
• 摩尔折射率: 114.0998 cm^3
• 极化性: 41.275715 Å^3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4
• 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: -4.92
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5