1-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 702842
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n(cnc1c1ccccc1)CC1(COCC)CCC1)c1ncc[nH]1
• Canonical SMILES: CCOCC1(CCC1)Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-2-25-14-20(9-6-10-20)13-24-15-23-17(16-7-4-3-5-8-16)18(24)19-21-11-12-22-19/h3-5,7-8,11-12,15H,2,6,9-10,13-14H2,1H3,(H,21,22)
• InChIKey: LZNKOSQEOZKTHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.025381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8855016
• LogD (pH = 7.4): 3.2521768
• Log P: 3.260139
• 摩尔折射率: 108.8232 cm^3
• 极化性: 39.83093 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.28
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7