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

• ChemBase ID: 399140
• Molecular Formular: C19H18FN5O
• Molecular Mass: 351.3775232
• Monoisotopic Mass: 351.14953844
• SMILES: n12c(nnc1CCCNCc1nc3c(c(c1)O)cc(cc3)F)cccc2
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCCc1nnc2n1cccc2
• InChI: InChI=1S/C19H18FN5O/c20-13-6-7-16-15(10-13)17(26)11-14(22-16)12-21-8-3-5-19-24-23-18-4-1-2-9-25(18)19/h1-2,4,6-7,9-11,21H,3,5,8,12H2,(H,22,26)
• InChIKey: DHBWDAGTQIJXAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.961429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0064778
• LogD (pH = 7.4): 0.6824061
• Log P: 1.6055865
• Molar Refractivity: 98.391 cm^3
• Polarizability: 37.67523 Å^3
• Polar Surface Area: 75.34 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: 3.07
• LOG S: -4.49
• Polar Surface Area: 75.34 Å^2
• Rotatable Bonds: 6