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

• ChemBase ID: 780417
• Molecular Formular: C21H18F2N4
• Molecular Mass: 364.3912264
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-(2,5-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenylimidazole
• Synonyms: 4-{[5-(2,5-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.066048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.200534
• LogD (pH = 7.4): 4.3219137
• Log P: 4.3237467
• Molar Refractivity: 102.1614 cm^3
• Polarizability: 40.02584 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.18
• LOG S: -5.43
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4