8-fluoro-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinoline-2-carboxamide

• ChemBase ID: 776416
• Molecular Formular: C21H17FN4O
• Molecular Mass: 360.3842832
• Monoisotopic Mass: 360.1386394
• SMILES: n1c(C(=O)N(Cc2ccc(n3nccc3)cc2)C)ccc2c1c(F)ccc2
• Canonical SMILES: CN(C(=O)c1ccc2c(n1)c(F)ccc2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H17FN4O/c1-25(14-15-6-9-17(10-7-15)26-13-3-12-23-26)21(27)19-11-8-16-4-2-5-18(22)20(16)24-19/h2-13H,14H2,1H3
• InChIKey: MSDRBCVSZFCKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}quinoline-2-carboxamide
• Synonyms: 8-fluoro-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7676797
• LogD (pH = 7.4): 3.767736
• Log P: 3.7677367
• Molar Refractivity: 101.6698 cm^3
• Polarizability: 39.789917 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -3.95
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4