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

• ChemBase ID: 525658
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c12c(=O)n(Cc3c(n(nc3)CC)C)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1cnn(c1C)CC
• InChI: InChI=1S/C16H15N5O2/c1-3-21-10(2)12(8-18-21)9-20-5-4-14-13(16(20)23)6-11(7-17)15(22)19-14/h4-6,8H,3,9H2,1-2H3,(H,19,22)
• InChIKey: JMSWDEDNOPWMDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[(1-ethyl-5-methyl-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): -0.27103192
• LogD (pH = 7.4): -0.28431848
• Log P: -0.27063358
• Molar Refractivity: 98.0776 cm^3
• Polarizability: 31.036263 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: -0.92
• LOG S: -2.25
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 3