8-fluoro-N-[3-(1H-1,2,3-triazol-1-yl)propyl]quinoline-2-carboxamide

• ChemBase ID: 565501
• Molecular Formular: C15H14FN5O
• Molecular Mass: 299.3029632
• Monoisotopic Mass: 299.11823831
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCCn1nncc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCCn1nncc1
• InChI: InChI=1S/C15H14FN5O/c16-12-4-1-3-11-5-6-13(19-14(11)12)15(22)17-7-2-9-21-10-8-18-20-21/h1,3-6,8,10H,2,7,9H2,(H,17,22)
• InChIKey: HSIRHQGMXNMTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-N-[3-(1H-1,2,3-triazol-1-yl)propyl]quinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-N-[3-(1,2,3-triazol-1-yl)propyl]quinoline-2-carboxamide
• Synonyms: 8-fluoro-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.026175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6424263
• LogD (pH = 7.4): 1.6424338
• Log P: 1.6424339
• Molar Refractivity: 90.0136 cm^3
• Polarizability: 30.507576 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.37
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5