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

• ChemBase编号: 549723
• 分子式: C22H17FN6
• 平均质量: 384.4089832
• 单一同位素质量: 384.14987279
• SMILES: c1(n(cnc1c1ccccc1)Cc1c(n[nH]c1)c1ccc(cc1)F)c1ncc[nH]1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C22H17FN6/c23-18-8-6-16(7-9-18)19-17(12-27-28-19)13-29-14-26-20(15-4-2-1-3-5-15)21(29)22-24-10-11-25-22/h1-12,14H,13H2,(H,24,25)(H,27,28)
• InChIKey: ABIQXGKQQRKNGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.61
• LOG S: -5.09
• 极化表面积: 75.18 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.019322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7726135
• LogD (pH = 7.4): 4.1344495
• Log P: 4.1422634
• 摩尔折射率: 119.8882 cm^3
• 极化性: 43.9689 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5