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

• ChemBase编号: 791320
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(c2oc(cc2)CC)c(ncn1CCc1nc[nH]c1)c1ccccc1
• Canonical SMILES: CCc1ccc(o1)c1n(cnc1c1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C20H20N4O/c1-2-17-8-9-18(25-17)20-19(15-6-4-3-5-7-15)23-14-24(20)11-10-16-12-21-13-22-16/h3-9,12-14H,2,10-11H2,1H3,(H,21,22)
• InChIKey: HIKFUYNOCWJGSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-ethylfuran-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(5-ethylfuran-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenylimidazole
• 别名: 5-(5-ethyl-2-furyl)-1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.433992
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4869792
• LogD (pH = 7.4): 3.3143682
• Log P: 3.3855722
• 摩尔折射率: 97.4966 cm^3
• 极化性: 39.5099 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: 3.69
• LOG S: -4.78
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 6