1-[(4-fluorophenyl)methyl]-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole

• ChemBase编号: 659906
• 分子式: C22H16FN5
• 平均质量: 369.3943432
• 单一同位素质量: 369.13897376
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2ccc(F)cc2)c2n(nc1)cccn2
• Canonical SMILES: Fc1ccc(cc1)Cn1cnc(c1c1cnn2c1nccc2)c1ccccc1
• InChI: InChI=1S/C22H16FN5/c23-18-9-7-16(8-10-18)14-27-15-25-20(17-5-2-1-3-6-17)21(27)19-13-26-28-12-4-11-24-22(19)28/h1-13,15H,14H2
• InChIKey: FOSKKUAEDKUBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazole
• 别名: 3-[1-(4-fluorobenzyl)-4-phenyl-1H-imidazol-5-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.146616
• LogD (pH = 7.4): 4.224545
• Log P: 4.225656
• 摩尔折射率: 116.232 cm^3
• 极化性: 42.14069 Å^3
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.59
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 4