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

• ChemBase ID: 663105
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCc1cn(nc1)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCCc1cnn(c1)C
• InChI: InChI=1S/C16H15N5O2/c1-20-10-11(9-18-20)3-2-5-21-6-4-14-13(16(21)23)7-12(8-17)15(22)19-14/h4,6-7,9-10H,2-3,5H2,1H3,(H,19,22)
• InChIKey: BNYAENBUWLIJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09405242
• LogD (pH = 7.4): -0.10745076
• Log P: -0.093772985
• Molar Refractivity: 97.5353 cm^3
• Polarizability: 31.114319 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: -1.07
• LOG S: -2.12
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 4