8-fluoro-2-[({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)methyl]quinolin-4-ol

• ChemBase ID: 644355
• Molecular Formular: C17H18FN5O
• Molecular Mass: 327.3561232
• Monoisotopic Mass: 327.14953844
• SMILES: n12c(nnc1CCCC2)CNCc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: Fc1cccc2c1nc(CNCc1nnc3n1CCCC3)cc2O
• InChI: InChI=1S/C17H18FN5O/c18-13-5-3-4-12-14(24)8-11(20-17(12)13)9-19-10-16-22-21-15-6-1-2-7-23(15)16/h3-5,8,19H,1-2,6-7,9-10H2,(H,20,24)
• InChIKey: SMZFZLOOLLXWOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-[({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)methyl]quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-[({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)methyl]quinolin-4-ol
• Synonyms: 8-fluoro-2-{[(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.967058
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.90692735
• LogD (pH = 7.4): 1.335762
• Log P: 1.3468881
• Molar Refractivity: 88.8467 cm^3
• Polarizability: 34.42018 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.03
• LOG S: -2.31
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4