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

• ChemBase ID: 715486
• Molecular Formular: C19H15FN4
• Molecular Mass: 318.3476032
• Monoisotopic Mass: 318.12807472
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)c1ncc[nH]1
• Canonical SMILES: Cc1ccc(cc1)n1nc(c(c1)c1[nH]ccn1)c1ccc(cc1)F
• InChI: InChI=1S/C19H15FN4/c1-13-2-8-16(9-3-13)24-12-17(19-21-10-11-22-19)18(23-24)14-4-6-15(20)7-5-14/h2-12H,1H3,(H,21,22)
• InChIKey: SMEMEDYPXRPOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.963382
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2509627
• LogD (pH = 7.4): 4.6449227
• Log P: 4.6545634
• Molar Refractivity: 102.4979 cm^3
• Polarizability: 36.89846 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: 4.2
• LOG S: -5.11
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3