2-(1-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1H-imidazol-2-yl)-1-methyl-1H-imidazole

• ChemBase编号: 794590
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2n(ccn2)C)n(CC2(c3ccc(cc3)OC)CCCC2)ccn1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C20H24N4O/c1-23-13-11-21-18(23)19-22-12-14-24(19)15-20(9-3-4-10-20)16-5-7-17(25-2)8-6-16/h5-8,11-14H,3-4,9-10,15H2,1-2H3
• InChIKey: CYRIPEWCOXUZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1H-imidazol-2-yl)-1-methyl-1H-imidazole
• IUPAC传统名: 2-(1-{[1-(4-methoxyphenyl)cyclopentyl]methyl}imidazol-2-yl)-1-methylimidazole
• 别名: 1-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1'-methyl-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.48511
• LogD (pH = 7.4): 3.6079607
• Log P: 3.609821
• 摩尔折射率: 118.9283 cm^3
• 极化性: 37.58357 Å^3
• 极化表面积: 44.87 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: 0
• Log P: 4.19
• LOG S: -5.23
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5