1-(cyclopent-3-en-1-yl)-5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 480010
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: c1(c2c(nc([nH]2)CC)C)n(cnc1c1ccccc1)C1CC=CC1
• Canonical SMILES: CCc1nc(c([nH]1)c1c(ncn1C1CC=CC1)c1ccccc1)C
• InChI: InChI=1S/C20H22N4/c1-3-17-22-14(2)18(23-17)20-19(15-9-5-4-6-10-15)21-13-24(20)16-11-7-8-12-16/h4-10,13,16H,3,11-12H2,1-2H3,(H,22,23)
• InChIKey: RPWGDGNDIMMKJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.52
• LOG S: -4.52
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 97.7086 cm^3
• 极化性: 39.491516 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.372678
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4781804
• LogD (pH = 7.4): 3.3875117
• Log P: 3.428036