N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 757176
• Molecular Formular: C20H15FN4O2
• Molecular Mass: 362.3571032
• Monoisotopic Mass: 362.11790396
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H15FN4O2/c21-15-7-6-13-8-14(19(26)24-17(13)9-15)10-22-20(27)16-11-23-25-18(16)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,27)(H,23,25)(H,24,26)
• InChIKey: VQOPTKLRWQUNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.92261
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7579792
• LogD (pH = 7.4): 2.75673
• Log P: 2.7580225
• Molar Refractivity: 101.8508 cm^3
• Polarizability: 37.83625 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.39
• LOG S: -3.89
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 4