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

• ChemBase编号: 546427
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(c2c(ncn2CCc2nc[nH]c2)c2ccccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(cnc1c1ccccc1)CCc1c[nH]cn1)C
• InChI: InChI=1S/C20H22N6/c1-3-17-24-14(2)18(25-17)20-19(15-7-5-4-6-8-15)23-13-26(20)10-9-16-11-21-12-22-16/h4-8,11-13H,3,9-10H2,1-2H3,(H,21,22)(H,24,25)
• InChIKey: CLVTUYMCJCXSHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.342324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.557267
• LogD (pH = 7.4): 2.2483628
• Log P: 2.3597436
• 摩尔折射率: 101.9234 cm^3
• 极化性: 41.205868 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 2.22
• LOG S: -3.62
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 6