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

• ChemBase编号: 570980
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(n(cnc1c1ccccc1)CC1(COCC)CCC1)c1c(nc[nH]1)C
• Canonical SMILES: CCOCC1(CCC1)Cn1cnc(c1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-3-26-13-21(10-7-11-21)12-25-15-24-19(17-8-5-4-6-9-17)20(25)18-16(2)22-14-23-18/h4-6,8-9,14-15H,3,7,10-13H2,1-2H3,(H,22,23)
• InChIKey: HQXBYFQUQOCMPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3151984
• LogD (pH = 7.4): 2.9161952
• Log P: 2.9339654
• 摩尔折射率: 103.3268 cm^3
• 极化性: 42.292442 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: 5.21
• LOG S: -6.21
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7