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

• ChemBase ID: 345056
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: n1c(c2cc(n[nH]2)c2sc(cc2)C)onc1C1COCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H14N4O2S/c1-8-2-3-12(21-8)10-6-11(17-16-10)14-15-13(18-20-14)9-4-5-19-7-9/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)
• InChIKey: JFTQXSCGAUUTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.711099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.926539
• LogD (pH = 7.4): 2.906682
• Log P: 2.926801
• Molar Refractivity: 90.6711 cm^3
• Polarizability: 31.17415 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -2.96
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 3