2,5-dioxo-6-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 733320
• Molecular Formular: C18H14N6O2
• Molecular Mass: 346.34276
• Monoisotopic Mass: 346.11782372
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCc1n2c(nn1)cccc2
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H14N6O2/c19-11-12-10-13-14(20-17(12)25)6-9-23(18(13)26)7-3-5-16-22-21-15-4-1-2-8-24(15)16/h1-2,4,6,8-10H,3,5,7H2,(H,20,25)
• InChIKey: GEBSSLNZOZLORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-6-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dioxo-6-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2,5-dioxo-6-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840576
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8305667
• LogD (pH = 7.4): -0.8438498
• Log P: -0.8301706
• Molar Refractivity: 98.1519 cm^3
• Polarizability: 34.627098 Å^3
• Polar Surface Area: 103.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.4
• LOG S: -2.96
• Polar Surface Area: 108.84 Å^2
• Rotatable Bonds: 4