3-(2,4-difluorophenyl)-4-(1H-imidazol-2-yl)-1H-pyrazole

• ChemBase ID: 702151
• Molecular Formular: C12H8F2N4
• Molecular Mass: 246.2155264
• Monoisotopic Mass: 246.07170272
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)c1ncc[nH]1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1c1ncc[nH]1
• InChI: InChI=1S/C12H8F2N4/c13-7-1-2-8(10(14)5-7)11-9(6-17-18-11)12-15-3-4-16-12/h1-6H,(H,15,16)(H,17,18)
• InChIKey: DJYVZMJISMIEOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorophenyl)-4-(1H-imidazol-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(2,4-difluorophenyl)-4-(1H-imidazol-2-yl)-1H-pyrazole
• Synonyms: 3-(2,4-difluorophenyl)-4-(1H-imidazol-2-yl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.961697
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.092069
• LogD (pH = 7.4): 2.4922903
• Log P: 2.5022097
• Molar Refractivity: 72.9988 cm^3
• Polarizability: 24.499714 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.48
• LOG S: -3.11
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 2