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

• ChemBase编号: 697246
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(c2n(cnc2)CC)c(ncn1CCc1nc[nH]c1)c1ccccc1
• Canonical SMILES: CCn1cncc1c1n(cnc1c1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C19H20N6/c1-2-24-13-21-11-17(24)19-18(15-6-4-3-5-7-15)23-14-25(19)9-8-16-10-20-12-22-16/h3-7,10-14H,2,8-9H2,1H3,(H,20,22)
• InChIKey: BIYSCIMBBOYAAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.43419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6823673
• LogD (pH = 7.4): 1.8992803
• Log P: 1.9852569
• 摩尔折射率: 97.9096 cm^3
• 极化性: 39.441513 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 3.31
• LOG S: -4.45
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6