5-(2,5-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazole

• ChemBase编号: 780417
• 分子式: C21H18F2N4
• 平均质量: 364.3912264
• 单一同位素质量: 364.14995304
• SMILES: c1(n(Cc2c([nH]nc2C)C)cnc1c1ccccc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1n(cnc1c1ccccc1)Cc1c(C)n[nH]c1C)F
• InChI: InChI=1S/C21H18F2N4/c1-13-18(14(2)26-25-13)11-27-12-24-20(15-6-4-3-5-7-15)21(27)17-10-16(22)8-9-19(17)23/h3-10,12H,11H2,1-2H3,(H,25,26)
• InChIKey: QEPLTJBZMFQTDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.066048
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.200534
• LogD (pH = 7.4): 4.3219137
• Log P: 4.3237467
• 摩尔折射率: 102.1614 cm^3
• 极化性: 40.02584 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.43
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4