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

• ChemBase ID: 488900
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1c(noc1c1ccc(c2n[nH]cc2)cc1)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1noc(n1)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C16H17N5O2/c1-3-13(4-2-12(1)14-5-6-17-19-14)16-18-15(20-23-16)11-21-7-9-22-10-8-21/h1-6H,7-11H2,(H,17,19)
• InChIKey: XJQFMPDSKSSFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.749392
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2482193
• LogD (pH = 7.4): 2.3051822
• Log P: 2.3059587
• Molar Refractivity: 97.3552 cm^3
• Polarizability: 34.16867 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.79
• LOG S: -1.98
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 4