5-(1-ethyl-1H-imidazol-5-yl)-1-(furan-3-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 835821
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(n(cnc1c1ccccc1)Cc1cocc1)c1n(cnc1)CC
• Canonical SMILES: CCn1cncc1c1n(cnc1c1ccccc1)Cc1cocc1
• InChI: InChI=1S/C19H18N4O/c1-2-22-13-20-10-17(22)19-18(16-6-4-3-5-7-16)21-14-23(19)11-15-8-9-24-12-15/h3-10,12-14H,2,11H2,1H3
• InChIKey: FEMHJKSRAVYBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-1H-imidazol-5-yl)-1-(furan-3-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(3-ethylimidazol-4-yl)-1-(furan-3-ylmethyl)-4-phenylimidazole
• 别名: 3'-ethyl-3-(3-furylmethyl)-5-phenyl-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4743693
• LogD (pH = 7.4): 2.9102457
• Log P: 2.9254878
• 摩尔折射率: 93.291 cm^3
• 极化性: 37.72459 Å^3
• 极化表面积: 48.78 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: 4.6
• LOG S: -5.45
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 5