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

• ChemBase ID: 524225
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC1CC(=O)Nc2c1cccc2)C)C
• InChI: InChI=1S/C18H22N4O2/c1-11(2)8-12-9-16(22(3)21-12)18(24)20-15-10-17(23)19-14-7-5-4-6-13(14)15/h4-7,9,11,15H,8,10H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: QJNKTDMKWITSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.554782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9191226
• LogD (pH = 7.4): 1.919208
• Log P: 1.9192095
• Molar Refractivity: 104.4681 cm^3
• Polarizability: 34.616714 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: 2.31
• LOG S: -3.56
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4