3-methyl-N-[6-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]benzamide

• ChemBase ID: 586737
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(C2c3c(NC(=O)C2)cc(NC(=O)c2cc(ccc2)C)c(c3)C)cn(nc1)C
• Canonical SMILES: O=C1Nc2cc(NC(=O)c3cccc(c3)C)c(cc2C(C1)c1cnn(c1)C)C
• InChI: InChI=1S/C22H22N4O2/c1-13-5-4-6-15(7-13)22(28)25-19-10-20-18(8-14(19)2)17(9-21(27)24-20)16-11-23-26(3)12-16/h4-8,10-12,17H,9H2,1-3H3,(H,24,27)(H,25,28)
• InChIKey: UIJLXDXCGRCPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[6-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]benzamide
• IUPAC Traditional name: 3-methyl-N-[6-methyl-4-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]benzamide
• Synonyms: 3-methyl-N-[6-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.611499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.483939
• LogD (pH = 7.4): 3.484028
• Log P: 3.4840295
• Molar Refractivity: 123.3488 cm^3
• Polarizability: 40.61327 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: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -3.29
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3