2,5-dioxo-6-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 795152
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1cn(nc1)C(C)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C16H15N5O2/c1-10(2)21-9-11(7-18-21)8-20-4-3-14-13(16(20)23)5-12(6-17)15(22)19-14/h3-5,7,9-10H,8H2,1-2H3,(H,19,22)
• InChIKey: PGPJOOHKXYTMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-6-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[(1-isopropylpyrazol-4-yl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.053865414
• LogD (pH = 7.4): -0.067302845
• Log P: -0.053619873
• Molar Refractivity: 97.3467 cm^3
• Polarizability: 31.112082 Å^3
• Polar Surface Area: 91.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.03
• LOG S: -2.15
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 3