5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-[3-(furan-2-yl)propyl]-4-phenyl-1H-imidazole

• ChemBase编号: 789593
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(c2c(ncn2CCCc2occc2)c2ccccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(CCCc2ccco2)cnc1c1ccccc1)C
• InChI: InChI=1S/C22H24N4O/c1-3-19-24-16(2)20(25-19)22-21(17-9-5-4-6-10-17)23-15-26(22)13-7-11-18-12-8-14-27-18/h4-6,8-10,12,14-15H,3,7,11,13H2,1-2H3,(H,24,25)
• InChIKey: VDOCTGPINYHARY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.379504
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.839271
• LogD (pH = 7.4): 3.7563639
• Log P: 3.797298
• 摩尔折射率: 106.6923 cm^3
• 极化性: 43.10471 Å^3
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.4
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 7