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

• ChemBase ID: 750688
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: n1(ncc(c1)CCNC(=O)c1cc(=O)cc(o1)C)c1ccccc1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H17N3O3/c1-13-9-16(22)10-17(24-13)18(23)19-8-7-14-11-20-21(12-14)15-5-3-2-4-6-15/h2-6,9-12H,7-8H2,1H3,(H,19,23)
• InChIKey: GHERSZSNXDDUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7074175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9365252
• LogD (pH = 7.4): 1.9365646
• Log P: 1.936565
• Molar Refractivity: 93.5081 cm^3
• Polarizability: 34.73862 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.44
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 5