8-fluoro-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)quinoline-2-carboxamide

• ChemBase ID: 481246
• Molecular Formular: C19H16FN5O
• Molecular Mass: 349.3616432
• Monoisotopic Mass: 349.13388838
• SMILES: n12c(nnc1CCCNC(=O)c1nc3c(F)cccc3cc1)cccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C19H16FN5O/c20-14-6-3-5-13-9-10-15(22-18(13)14)19(26)21-11-4-8-17-24-23-16-7-1-2-12-25(16)17/h1-3,5-7,9-10,12H,4,8,11H2,(H,21,26)
• InChIKey: GOQONFQHETVLMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)quinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)quinoline-2-carboxamide
• Synonyms: 8-fluoro-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)quinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.026816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.882714
• LogD (pH = 7.4): 1.8829317
• Log P: 1.8829346
• Molar Refractivity: 97.2874 cm^3
• Polarizability: 36.637123 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -4.66
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 5