1-[2-(4-fluorophenoxy)ethyl]-4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole

• ChemBase编号: 816572
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: n1c(c(n(c1)CCOc1ccc(F)cc1)CCn1nccc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)OCCn1cnc(c1CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C22H21FN4O/c23-19-7-9-20(10-8-19)28-16-15-26-17-24-22(18-5-2-1-3-6-18)21(26)11-14-27-13-4-12-25-27/h1-10,12-13,17H,11,14-16H2
• InChIKey: JUSVVZTUIBONTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenoxy)ethyl]-4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole
• IUPAC传统名: 1-[2-(4-fluorophenoxy)ethyl]-4-phenyl-5-[2-(pyrazol-1-yl)ethyl]imidazole
• 别名: 1-(2-{1-[2-(4-fluorophenoxy)ethyl]-4-phenyl-1H-imidazol-5-yl}ethyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4943316
• LogD (pH = 7.4): 4.013568
• Log P: 4.030573
• 摩尔折射率: 117.7012 cm^3
• 极化性: 41.539948 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.2
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 8