2,5-dioxo-6-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 704719
• Molecular Formular: C18H12F3N3O2
• Molecular Mass: 359.3019896
• Monoisotopic Mass: 359.0881613
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H12F3N3O2/c19-18(20,21)13-3-1-2-11(8-13)4-6-24-7-5-15-14(17(24)26)9-12(10-22)16(25)23-15/h1-3,5,7-9H,4,6H2,(H,23,25)
• InChIKey: IGAZHZMMVWTKJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-6-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dioxo-6-{2-[3-(trifluoromethyl)phenyl]ethyl}-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2,5-dioxo-6-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8405695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9114711
• LogD (pH = 7.4): 1.8979701
• Log P: 1.9116467
• Molar Refractivity: 90.0046 cm^3
• Polarizability: 31.819063 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -3.04
• Polar Surface Area: 78.65 Å^2
• Rotatable Bonds: 3