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

• ChemBase编号: 703826
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(n(cnc1c1ccccc1)CC(c1sccc1)OC)c1ncc[nH]1
• Canonical SMILES: COC(c1cccs1)Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C19H18N4OS/c1-24-15(16-8-5-11-25-16)12-23-13-22-17(14-6-3-2-4-7-14)18(23)19-20-9-10-21-19/h2-11,13,15H,12H2,1H3,(H,20,21)
• InChIKey: MLCXKFUHYPNVKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.022584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.215864
• LogD (pH = 7.4): 3.5800862
• Log P: 3.587975
• 摩尔折射率: 108.8238 cm^3
• 极化性: 39.56466 Å^3
• 极化表面积: 55.73 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: 2.96
• LOG S: -4.28
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6