5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 831963
• Molecular Formular: C15H13FN4O2
• Molecular Mass: 300.2877232
• Monoisotopic Mass: 300.1022539
• SMILES: n1c(c2cc(n[nH]2)c2ccc(cc2)F)onc1C1COCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H13FN4O2/c16-11-3-1-9(2-4-11)12-7-13(19-18-12)15-17-14(20-22-15)10-5-6-21-8-10/h1-4,7,10H,5-6,8H2,(H,18,19)
• InChIKey: MWYFCMWNHZVKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[5-(4-fluorophenyl)-2H-pyrazol-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.148372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7606323
• LogD (pH = 7.4): 2.7532716
• Log P: 2.7607372
• Molar Refractivity: 88.9413 cm^3
• Polarizability: 30.403265 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -2.64
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 3