N-methyl-2-[4-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)morpholin-3-yl]acetamide

• ChemBase ID: 599048
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C(CC(=O)NC)COCC1
• Canonical SMILES: CNC(=O)CC1COCCN1C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C17H20N4O4/c1-18-15(22)9-13-11-25-8-7-20(13)17(24)14-10-16(23)21(19-14)12-5-3-2-4-6-12/h2-6,10,13,19H,7-9,11H2,1H3,(H,18,22)
• InChIKey: DYUUXYMHINOLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[4-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)morpholin-3-yl]acetamide
• IUPAC Traditional name: N-methyl-2-[4-(5-oxo-1-phenyl-2H-pyrazole-3-carbonyl)morpholin-3-yl]acetamide
• Synonyms: N-methyl-2-{4-[(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0005717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2281258
• LogD (pH = 7.4): -1.882314
• Log P: -0.6841628
• Molar Refractivity: 101.4844 cm^3
• Polarizability: 34.395866 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.39
• LOG S: -1.83
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 4