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

• ChemBase ID: 736569
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: n1c(noc1CCc1n[nH]c(c1C)C)C1COCC1
• Canonical SMILES: Cc1c(C)[nH]nc1CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C13H18N4O2/c1-8-9(2)15-16-11(8)3-4-12-14-13(17-19-12)10-5-6-18-7-10/h10H,3-7H2,1-2H3,(H,15,16)
• InChIKey: HSKLKXZDNMMSAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.419481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6607696
• LogD (pH = 7.4): 1.663043
• Log P: 1.6630721
• Molar Refractivity: 72.5123 cm^3
• Polarizability: 26.203995 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -1.75
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4