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

• ChemBase ID: 345285
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: c1(c2nc(no2)CC)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: CCc1noc(n1)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C14H14N4O2/c1-3-12-16-14(20-18-12)11-8-15-17-13(11)9-5-4-6-10(7-9)19-2/h4-8H,3H2,1-2H3,(H,15,17)
• InChIKey: LIXNYWDDBVHAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.631118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1610157
• LogD (pH = 7.4): 3.15855
• Log P: 3.1610725
• Molar Refractivity: 85.9418 cm^3
• Polarizability: 29.608944 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: 2.38
• LOG S: -3.2
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4