3-(2-methoxyethyl)-5-[2-(1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazole

• ChemBase ID: 686543
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: c1(nc(no1)CCOC)c1c(n2nccc2)cccc1
• Canonical SMILES: COCCc1noc(n1)c1ccccc1n1cccn1
• InChI: InChI=1S/C14H14N4O2/c1-19-10-7-13-16-14(20-17-13)11-5-2-3-6-12(11)18-9-4-8-15-18/h2-6,8-9H,7,10H2,1H3
• InChIKey: SIAACPUJHATVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.36
• LOG S: -2.33
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 85.9146 cm^3
• Polarizability: 28.936089 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3124363
• LogD (pH = 7.4): 2.312492
• Log P: 2.3124926