5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(thiophen-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 863973
• Molecular Formular: C11H10N4OS
• Molecular Mass: 246.2883
• Monoisotopic Mass: 246.05753196
• SMILES: c1(nc(no1)c1sccc1)c1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1c1onc(n1)c1cccs1)C
• InChI: InChI=1S/C11H10N4OS/c1-6-9(7(2)14-13-6)11-12-10(15-16-11)8-4-3-5-17-8/h3-5H,1-2H3,(H,13,14)
• InChIKey: QODRITQLGAEAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(thiophen-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(thiophen-2-yl)-1,2,4-oxadiazole
• Synonyms: 5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-thienyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.476508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5035956
• LogD (pH = 7.4): 2.5008097
• Log P: 2.5043423
• Molar Refractivity: 87.5053 cm^3
• Polarizability: 25.035269 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -2.94
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 2