1-(3-fluorophenyl)-4-(1H-imidazol-2-yl)-1H-pyrazole

• ChemBase ID: 687879
• Molecular Formular: C12H9FN4
• Molecular Mass: 228.2250632
• Monoisotopic Mass: 228.08112453
• SMILES: c1(cn(nc1)c1cc(F)ccc1)c1ncc[nH]1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)c1ncc[nH]1
• InChI: InChI=1S/C12H9FN4/c13-10-2-1-3-11(6-10)17-8-9(7-16-17)12-14-4-5-15-12/h1-8H,(H,14,15)
• InChIKey: FZZKZZQHFFZQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.102048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6533905
• LogD (pH = 7.4): 2.0960743
• Log P: 2.1080666
• Molar Refractivity: 72.6925 cm^3
• Polarizability: 24.141876 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.25
• LOG S: -2.79
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2