1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-5-(oxolan-3-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 859184
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1Cn1cnc(c1C1COCC1)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O/c1-16(2)11-24-14-22-10-19(24)12-25-15-23-20(17-6-4-3-5-7-17)21(25)18-8-9-26-13-18/h3-7,10,14-16,18H,8-9,11-13H2,1-2H3
• InChIKey: HAUQGWDSORRUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-5-(oxolan-3-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-5-(oxolan-3-yl)-4-phenylimidazole
• 别名: 1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.008835
• LogD (pH = 7.4): 2.873043
• Log P: 2.9670393
• 摩尔折射率: 103.7543 cm^3
• 极化性: 40.816227 Å^3
• 极化表面积: 44.87 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: 0
• Log P: 2.57
• LOG S: -3.95
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6