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

• ChemBase ID: 571238
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: n1c(noc1CCCn1nccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCCn1cccn1
• InChI: InChI=1S/C12H16N4O2/c1(6-16-7-2-5-13-16)3-11-14-12(15-18-11)10-4-8-17-9-10/h2,5,7,10H,1,3-4,6,8-9H2
• InChIKey: NEIGABWYNVYWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0354863
• LogD (pH = 7.4): 1.0356208
• Log P: 1.0356225
• Molar Refractivity: 77.5916 cm^3
• Polarizability: 24.524738 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.02
• LOG S: -2.34
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5