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

• ChemBase ID: 857868
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: n1c(c2c(n3nccc3)cccc2)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccccc1n1cccn1
• InChI: InChI=1S/C15H14N4O2/c1-2-5-13(19-8-3-7-16-19)12(4-1)15-17-14(18-21-15)11-6-9-20-10-11/h1-5,7-8,11H,6,9-10H2
• InChIKey: PZZYEFXEXBHUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3811781
• LogD (pH = 7.4): 2.3812337
• Log P: 2.3812344
• Molar Refractivity: 88.7575 cm^3
• Polarizability: 30.04983 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.05
• LOG S: -3.01
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3