N-{4-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

• ChemBase ID: 580070
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)C1c2c(NC(=O)C1)cc(NC(=O)C)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1c[nH]nc1c1cc(C)ccc1C)NC(=O)C
• InChI: InChI=1S/C22H22N4O2/c1-12-4-5-13(2)17(8-12)22-19(11-23-26-22)18-10-21(28)25-20-9-15(24-14(3)27)6-7-16(18)20/h4-9,11,18H,10H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)
• InChIKey: LHKOVPWPPWHLMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}acetamide
• IUPAC Traditional name: N-{4-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl}acetamide
• Synonyms: N-{4-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.379459
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.539129
• LogD (pH = 7.4): 3.5392528
• Log P: 3.5392547
• Molar Refractivity: 112.2265 cm^3
• Polarizability: 42.076313 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.47
• LOG S: -4.04
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3