3-(2-hydroxyphenyl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 476325
• Molecular Formular: C19H16N4O3
• Molecular Mass: 348.35534
• Monoisotopic Mass: 348.12224039
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1CC(NC(=O)c2[nH]nc(c2)c2ccccc2O)c2c(N1)cccc2
• InChI: InChI=1S/C19H16N4O3/c24-17-8-4-2-6-12(17)15-9-16(23-22-15)19(26)21-14-10-18(25)20-13-7-3-1-5-11(13)14/h1-9,14,24H,10H2,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: LBTQOZVUJYWDRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.812792
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.961332
• LogD (pH = 7.4): 1.9452399
• Log P: 1.96155
• Molar Refractivity: 97.6292 cm^3
• Polarizability: 37.11521 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.0
• LOG S: -2.47
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 3