N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 468092
• Molecular Formular: C19H21FN4O2
• Molecular Mass: 356.3940432
• Monoisotopic Mass: 356.16485415
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1cc2ccc(cc2[nH]c1=O)F)C)C
• InChI: InChI=1S/C19H21FN4O2/c1-11(2)6-15-9-17(24(3)23-15)19(26)21-10-13-7-12-4-5-14(20)8-16(12)22-18(13)25/h4-5,7-9,11H,6,10H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: YKCUPXGUQMDHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.075866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3320305
• LogD (pH = 7.4): 2.332116
• Log P: 2.3321178
• Molar Refractivity: 110.5481 cm^3
• Polarizability: 35.9842 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.67
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 5