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

• ChemBase编号: 828972
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c1(c(ncn1CCc1nc[nH]c1)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ncc[nH]1)CCc1c[nH]cn1
• InChI: InChI=1S/C17H16N6/c1-2-4-13(5-3-1)15-16(17-19-7-8-20-17)23(12-22-15)9-6-14-10-18-11-21-14/h1-5,7-8,10-12H,6,9H2,(H,18,21)(H,19,20)
• InChIKey: ZHEBVFXIXZDIGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.023993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64217645
• LogD (pH = 7.4): 1.7838668
• Log P: 1.8623166
• 摩尔折射率: 98.3522 cm^3
• 极化性: 35.136433 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 1.46
• LOG S: -2.66
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5