4-{5-[3-(1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase ID: 825861
• Molecular Formular: C16H11N5O
• Molecular Mass: 289.29144
• Monoisotopic Mass: 289.09636
• SMILES: n1c(noc1c1cc(n2nccc2)ccc1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1noc(n1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H11N5O/c1-3-13(11-14(4-1)21-10-2-7-18-21)16-19-15(20-22-16)12-5-8-17-9-6-12/h1-11H
• InChIKey: BJICUPMHYWHSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[3-(1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC Traditional name: 4-{5-[3-(pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyridine
• Synonyms: 4-{5-[3-(1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.960236
• LogD (pH = 7.4): 2.9608467
• Log P: 2.9608545
• Molar Refractivity: 103.3916 cm^3
• Polarizability: 32.18657 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.79
• LOG S: -3.69
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 3