5-(4-chloro-1-ethyl-1H-pyrazol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 712746
• Molecular Formular: C11H13ClN4O2
• Molecular Mass: 268.69952
• Monoisotopic Mass: 268.07270336
• SMILES: c1(c2nc(no2)C2COCC2)c(cn(n1)CC)Cl
• Canonical SMILES: CCn1cc(c(n1)c1onc(n1)C1COCC1)Cl
• InChI: InChI=1S/C11H13ClN4O2/c1-2-16-5-8(12)9(14-16)11-13-10(15-18-11)7-3-4-17-6-7/h5,7H,2-4,6H2,1H3
• InChIKey: ISWOEFFHDUNDOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-1-ethyl-1H-pyrazol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(4-chloro-1-ethylpyrazol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-(4-chloro-1-ethyl-1H-pyrazol-3-yl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.62
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 0.54

JChem

• Molar Refractivity: 88.4806 cm^3
• Polarizability: 25.421839 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0307436
• LogD (pH = 7.4): 2.0307438
• Log P: 2.0307438