2,5-dioxo-6-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 731918
• Molecular Formular: C20H15N5O2
• Molecular Mass: 357.3654
• Monoisotopic Mass: 357.12257475
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1cn(nc1)c1ccccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H15N5O2/c21-11-15-10-17-18(23-19(15)26)7-9-24(20(17)27)8-6-14-12-22-25(13-14)16-4-2-1-3-5-16/h1-5,7,9-10,12-13H,6,8H2,(H,23,26)
• InChIKey: IRSOGMDSIMMCDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-6-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dioxo-6-[2-(1-phenylpyrazol-4-yl)ethyl]-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2,5-dioxo-6-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8405695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1194015
• LogD (pH = 7.4): 1.1059396
• Log P: 1.1196167
• Molar Refractivity: 102.3926 cm^3
• Polarizability: 37.740345 Å^3
• Polar Surface Area: 91.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -2.45
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 4