2,2-dimethyl-4-oxo-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase ID: 433188
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C15H21N3O3/c1-4-5-18-10-11(9-17-18)8-16-14(20)13-6-12(19)7-15(2,3)21-13/h6,9-10H,4-5,7-8H2,1-3H3,(H,16,20)
• InChIKey: NSBKQZGGEMYHNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-4-oxo-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC Traditional name: 6,6-dimethyl-4-oxo-N-[(1-propylpyrazol-4-yl)methyl]-5H-pyran-2-carboxamide
• Synonyms: 2,2-dimethyl-4-oxo-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-pyran-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.867926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9666961
• LogD (pH = 7.4): 0.96677023
• Log P: 0.9667713
• Molar Refractivity: 91.5815 cm^3
• Polarizability: 30.18604 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: 0.45
• LOG S: -1.71
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5