6-fluoro-2-({[3-(1H-1,2,3-triazol-1-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 404815
• Molecular Formular: C15H16FN5O
• Molecular Mass: 301.3188432
• Monoisotopic Mass: 301.13388838
• SMILES: n1nccn1CCCNCc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCCn1nncc1
• InChI: InChI=1S/C15H16FN5O/c16-11-2-3-14-13(8-11)15(22)9-12(19-14)10-17-4-1-6-21-7-5-18-20-21/h2-3,5,7-9,17H,1,4,6,10H2,(H,19,22)
• InChIKey: ALHOUHCNGRPVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-({[3-(1H-1,2,3-triazol-1-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-({[3-(1,2,3-triazol-1-yl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 6-fluoro-2-({[3-(1H-1,2,3-triazol-1-yl)propyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.956784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1693027
• LogD (pH = 7.4): 0.54180187
• Log P: 1.3871003
• Molar Refractivity: 91.1172 cm^3
• Polarizability: 31.536196 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -1.88
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6