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

• ChemBase ID: 658336
• Molecular Formular: C13H11FN4
• Molecular Mass: 242.2516432
• Monoisotopic Mass: 242.09677459
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)c1ncc[nH]1
• Canonical SMILES: Cn1nc(c(c1)c1[nH]ccn1)c1ccccc1F
• InChI: InChI=1S/C13H11FN4/c1-18-8-10(13-15-6-7-16-13)12(17-18)9-4-2-3-5-11(9)14/h2-8H,1H3,(H,15,16)
• InChIKey: QMSODPCMLOPIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.97556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0756783
• LogD (pH = 7.4): 2.4733777
• Log P: 2.4831836
• Molar Refractivity: 87.9984 cm^3
• Polarizability: 26.592264 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: 2.36
• LOG S: -2.98
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2