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

• ChemBase ID: 568283
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: n1c(noc1c1c(n[nH]c1)c1ccccc1)C(N1CCOCC1)C
• Canonical SMILES: CC(c1noc(n1)c1c[nH]nc1c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C17H19N5O2/c1-12(22-7-9-23-10-8-22)16-19-17(24-21-16)14-11-18-20-15(14)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,18,20)
• InChIKey: IFIKXPVQWRYMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.651083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.686769
• LogD (pH = 7.4): 2.825907
• Log P: 2.8304543
• Molar Refractivity: 101.8491 cm^3
• Polarizability: 36.027008 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: 2.36
• LOG S: -2.57
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 4