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

• ChemBase ID: 543475
• Molecular Formular: C16H15FN4O2
• Molecular Mass: 314.3143032
• Monoisotopic Mass: 314.11790396
• SMILES: c1(c2nc(no2)CC2OCCC2)c(c2c(F)cccc2)n[nH]c1
• Canonical SMILES: Fc1ccccc1c1n[nH]cc1c1onc(n1)CC1CCCO1
• InChI: InChI=1S/C16H15FN4O2/c17-13-6-2-1-5-11(13)15-12(9-18-20-15)16-19-14(21-23-16)8-10-4-3-7-22-10/h1-2,5-6,9-10H,3-4,7-8H2,(H,18,20)
• InChIKey: MNRZGDJVTNTHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.352178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.252081
• LogD (pH = 7.4): 3.2473705
• Log P: 3.2521517
• Molar Refractivity: 93.4321 cm^3
• Polarizability: 32.256046 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -3.01
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4