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

• ChemBase ID: 864183
• Molecular Formular: C15H16FN5O
• Molecular Mass: 301.3188432
• Monoisotopic Mass: 301.13388838
• SMILES: c12c(c(cc(n1)CNCCCn1cnnc1)O)cccc2F
• Canonical SMILES: Fc1cccc2c1nc(CNCCCn1cnnc1)cc2O
• InChI: InChI=1S/C15H16FN5O/c16-13-4-1-3-12-14(22)7-11(20-15(12)13)8-17-5-2-6-21-9-18-19-10-21/h1,3-4,7,9-10,17H,2,5-6,8H2,(H,20,22)
• InChIKey: QKVRVSFMIFNZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-({[3-(4H-1,2,4-triazol-4-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-({[3-(1,2,4-triazol-4-yl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-fluoro-2-({[3-(4H-1,2,4-triazol-4-yl)propyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.98095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0637307
• LogD (pH = 7.4): -0.3504243
• Log P: 0.48935765
• Molar Refractivity: 81.9245 cm^3
• Polarizability: 31.546307 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: 1.3
• LOG S: -1.5
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6