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

• ChemBase ID: 313276
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: c1(c2nc(no2)C2COCC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H16N4O2/c1-3-16-8(2)10(6-13-16)12-14-11(15-18-12)9-4-5-17-7-9/h6,9H,3-5,7H2,1-2H3
• InChIKey: CDDDXCSZKZYOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2359197
• LogD (pH = 7.4): 1.2359669
• Log P: 1.2359675
• Molar Refractivity: 89.1975 cm^3
• Polarizability: 25.191978 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: 1.09
• LOG S: -1.94
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3