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

• ChemBase ID: 575059
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: n1c(noc1CCCc1c[nH]nc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCCc1c[nH]nc1
• InChI: InChI=1S/C12H16N4O2/c1(2-9-6-13-14-7-9)3-11-15-12(16-18-11)10-4-5-17-8-10/h6-7,10H,1-5,8H2,(H,13,14)
• InChIKey: OBLWIYBQSXBESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.663158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4971569
• LogD (pH = 7.4): 1.4973257
• Log P: 1.4973278
• Molar Refractivity: 67.3462 cm^3
• Polarizability: 24.527195 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.27
• LOG S: -2.54
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5