3-ethyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole

• ChemBase ID: 554629
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: n1c(onc1CC)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C14H14N4O/c1-2-13-16-14(19-17-13)12-6-3-5-11(9-12)10-18-8-4-7-15-18/h3-9H,2,10H2,1H3
• InChIKey: KNVJYNUCUGHTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0743935
• LogD (pH = 7.4): 3.0745153
• Log P: 3.074517
• Molar Refractivity: 94.543 cm^3
• Polarizability: 27.477798 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -2.81
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4