4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzamide

• ChemBase ID: 478984
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC2CC(=O)Nc3c2cccc3)cc1
• Canonical SMILES: O=C1CC(NC(=O)c2ccc(cc2)Cn2nc(cc2C)C)c2c(N1)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-14-11-15(2)26(25-14)13-16-7-9-17(10-8-16)22(28)24-20-12-21(27)23-19-6-4-3-5-18(19)20/h3-11,20H,12-13H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: BIUPYZPTLHDCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.57241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.488351
• LogD (pH = 7.4): 2.4910839
• Log P: 2.4911191
• Molar Refractivity: 120.5764 cm^3
• Polarizability: 40.427193 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -3.68
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4