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

• ChemBase ID: 560981
• Molecular Formular: C13H11N5O
• Molecular Mass: 253.25934
• Monoisotopic Mass: 253.09636
• SMILES: n1c(c2cc(n[nH]2)C2CC2)onc1c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1noc(n1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C13H11N5O/c1-2-8(1)10-7-11(17-16-10)13-15-12(18-19-13)9-3-5-14-6-4-9/h3-8H,1-2H2,(H,16,17)
• InChIKey: VZWDMCPTXUHKTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.0652442
• Molar Refractivity: 90.5855 cm^3
• Polarizability: 26.634192 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.42537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0646029
• LogD (pH = 7.4): 2.0612745

供应商提供(Chembridge)

• Log P: 1.5
• LOG S: -2.33
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1