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

• ChemBase ID: 860921
• Molecular Formular: C15H16FN5O
• Molecular Mass: 301.3188432
• Monoisotopic Mass: 301.13388838
• SMILES: c12c(nc(cc1O)CNCCCn1ncnc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCCn1cncn1
• InChI: InChI=1S/C15H16FN5O/c16-11-2-3-14-13(6-11)15(22)7-12(20-14)8-17-4-1-5-21-10-18-9-19-21/h2-3,6-7,9-10,17H,1,4-5,8H2,(H,20,22)
• InChIKey: KUHIPCWYTNINKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-({[3-(1H-1,2,4-triazol-1-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-({[3-(1,2,4-triazol-1-yl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 6-fluoro-2-({[3-(1H-1,2,4-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): -1.4751787
• LogD (pH = 7.4): 0.2361579
• Log P: 1.0814568
• Molar Refractivity: 91.9343 cm^3
• Polarizability: 31.531523 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: 1.27
• LOG S: -1.47
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6