N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 481362
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: N1C(=O)CC(c2c1cccc2)C(=O)NCc1cn(nc1)C
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C15H16N4O2/c1-19-9-10(8-17-19)7-16-15(21)12-6-14(20)18-13-5-3-2-4-11(12)13/h2-5,8-9,12H,6-7H2,1H3,(H,16,21)(H,18,20)
• InChIKey: KIZTXNCXFVTRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.687429
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3083493
• LogD (pH = 7.4): 0.30842876
• Log P: 0.30843
• Molar Refractivity: 90.6607 cm^3
• Polarizability: 29.388338 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.06
• LOG S: -3.18
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3