N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-8-fluoroquinoline-2-carboxamide

• ChemBase ID: 570862
• Molecular Formular: C18H19FN4O
• Molecular Mass: 326.3680632
• Monoisotopic Mass: 326.15428947
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H19FN4O/c1-11-14(12(2)23-22-11)6-4-10-20-18(24)16-9-8-13-5-3-7-15(19)17(13)21-16/h3,5,7-9H,4,6,10H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: VHSYXWHBIHBLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-8-fluoroquinoline-2-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-8-fluoroquinoline-2-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-8-fluoro-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8032255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8231425
• LogD (pH = 7.4): 2.826544
• Log P: 2.8265877
• Molar Refractivity: 91.196 cm^3
• Polarizability: 34.886993 Å^3
• Polar Surface Area: 70.67 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: 2.89
• LOG S: -4.05
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5