N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 626785
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)F)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H19FN4O2/c1-18(2,3)15-7-11(22-23-15)9-20-17(25)13-8-16(24)21-14-5-4-10(19)6-12(13)14/h4-8H,9H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: PBRJCRNDZUJWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-fluoro-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.339556
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.222734
• LogD (pH = 7.4): 2.2228494
• Log P: 2.2228513
• Molar Refractivity: 94.5349 cm^3
• Polarizability: 34.423298 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: 1.99
• LOG S: -4.86
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 4