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

• ChemBase编号: 651680
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: c1(n(ccn1)CCc1nc[nH]c1)C(c1ccccc1)C
• Canonical SMILES: CC(c1nccn1CCc1c[nH]cn1)c1ccccc1
• InChI: InChI=1S/C16H18N4/c1-13(14-5-3-2-4-6-14)16-18-8-10-20(16)9-7-15-11-17-12-19-15/h2-6,8,10-13H,7,9H2,1H3,(H,17,19)
• InChIKey: CYBFQSJMBTXNBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-4-yl)ethyl]-2-(1-phenylethyl)-1H-imidazole
• IUPAC传统名: 1-[2-(1H-imidazol-4-yl)ethyl]-2-(1-phenylethyl)imidazole
• 别名: 1-[2-(1H-imidazol-4-yl)ethyl]-2-(1-phenylethyl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.435723
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7733854
• LogD (pH = 7.4): 2.3486807
• Log P: 2.5033305
• 摩尔折射率: 79.3912 cm^3
• 极化性: 30.27801 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.69
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5