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

• ChemBase ID: 484229
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: n1c(c2cc(n[nH]2)c2oc(cc2)C)onc1C1COCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H14N4O3/c1-8-2-3-12(20-8)10-6-11(17-16-10)14-15-13(18-21-14)9-4-5-19-7-9/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)
• InChIKey: IFGSJOIEKCYSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.413016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8253715
• LogD (pH = 7.4): 1.7868458
• Log P: 1.8258877
• Molar Refractivity: 86.2655 cm^3
• Polarizability: 29.394173 Å^3
• Polar Surface Area: 89.97 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1
• Log P: 1.31
• LOG S: -2.4
• Polar Surface Area: 89.97 Å^2