2-({[(5-amino-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)-8-fluoroquinolin-4-ol

• ChemBase ID: 631636
• Molecular Formular: C13H13FN6O
• Molecular Mass: 288.2803232
• Monoisotopic Mass: 288.11348729
• SMILES: n1c([nH]nc1CNCc1nc2c(c(c1)O)cccc2F)N
• Canonical SMILES: Nc1[nH]nc(n1)CNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C13H13FN6O/c14-9-3-1-2-8-10(21)4-7(17-12(8)9)5-16-6-11-18-13(15)20-19-11/h1-4,16H,5-6H2,(H,17,21)(H3,15,18,19,20)
• InChIKey: ADOBVNZHKKWUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(5-amino-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)-8-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-({[(5-amino-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)-8-fluoroquinolin-4-ol
• Synonyms: 2-({[(5-amino-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)-8-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.359333
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2237655
• LogD (pH = 7.4): 1.3979174
• Log P: 1.4457697
• Molar Refractivity: 76.0609 cm^3
• Polarizability: 29.087189 Å^3
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.96
• LOG S: -1.11
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 4