N-ethyl-6-methyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-4H-pyran-2-carboxamide

• ChemBase ID: 555443
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: c1(C(=O)N(CCn2nccc2)CC)cc(=O)cc(o1)C
• Canonical SMILES: CCN(C(=O)c1cc(=O)cc(o1)C)CCn1cccn1
• InChI: InChI=1S/C14H17N3O3/c1-3-16(7-8-17-6-4-5-15-17)14(19)13-10-12(18)9-11(2)20-13/h4-6,9-10H,3,7-8H2,1-2H3
• InChIKey: JFVQHOMMGPLZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-methyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-4H-pyran-2-carboxamide
• IUPAC Traditional name: N-ethyl-6-methyl-4-oxo-N-[2-(pyrazol-1-yl)ethyl]pyran-2-carboxamide
• Synonyms: N-ethyl-6-methyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-4H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6475443
• LogD (pH = 7.4): 0.6476755
• Log P: 0.6476772
• Molar Refractivity: 88.4165 cm^3
• Polarizability: 28.187233 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.05
• LOG S: -2.48
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 5