4-{5-[4-(1H-pyrazol-5-yl)phenyl]furan-2-carbonyl}morpholine

• ChemBase ID: 423310
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1(oc(cc1)c1ccc(c2[nH]ncc2)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(o1)c1ccc(cc1)c1ccn[nH]1)N1CCOCC1
• InChI: InChI=1S/C18H17N3O3/c22-18(21-9-11-23-12-10-21)17-6-5-16(24-17)14-3-1-13(2-4-14)15-7-8-19-20-15/h1-8H,9-12H2,(H,19,20)
• InChIKey: BHHFEFSUDREEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[4-(1H-pyrazol-5-yl)phenyl]furan-2-carbonyl}morpholine
• IUPAC Traditional name: 4-{5-[4-(2H-pyrazol-3-yl)phenyl]furan-2-carbonyl}morpholine
• Synonyms: 4-{5-[4-(1H-pyrazol-5-yl)phenyl]-2-furoyl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.899816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5514654
• LogD (pH = 7.4): 1.551606
• Log P: 1.5516214
• Molar Refractivity: 90.11 cm^3
• Polarizability: 36.064564 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -2.99
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 3