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

• ChemBase ID: 350950
• Molecular Formular: C13H13N5O2
• Molecular Mass: 271.27462
• Monoisotopic Mass: 271.10692468
• SMILES: n1c(onc1CCOC)c1cnc(c2n[nH]cc2)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)c1n[nH]cc1
• InChI: InChI=1S/C13H13N5O2/c1-19-7-5-12-16-13(20-18-12)9-2-3-10(14-8-9)11-4-6-15-17-11/h2-4,6,8H,5,7H2,1H3,(H,15,17)
• InChIKey: KJRFVATYEUYFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.867582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.822724
• LogD (pH = 7.4): 1.8227428
• Log P: 1.8227432
• Molar Refractivity: 83.4756 cm^3
• Polarizability: 28.730293 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.94
• LOG S: -1.97
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 5