4-[5-(1H-pyrazol-3-yl)furan-2-carbonyl]morpholine

• ChemBase ID: 725976
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: c1(oc(c2n[nH]cc2)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(o1)c1cc[nH]n1)N1CCOCC1
• InChI: InChI=1S/C12H13N3O3/c16-12(15-5-7-17-8-6-15)11-2-1-10(18-11)9-3-4-13-14-9/h1-4H,5-8H2,(H,13,14)
• InChIKey: LEXFTJGLYSOXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.876327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3702358
• LogD (pH = 7.4): 0.37024367
• Log P: 0.37024525
• Molar Refractivity: 64.7243 cm^3
• Polarizability: 25.160164 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -1.42
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 2