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

• ChemBase ID: 675344
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCn1c(C2CC2)ccn1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCCn1nccc1C1CC1
• InChI: InChI=1S/C18H17N5O2/c19-11-13-10-14-15(21-17(13)24)5-9-22(18(14)25)7-1-8-23-16(4-6-20-23)12-2-3-12/h4-6,9-10,12H,1-3,7-8H2,(H,21,24)
• InChIKey: GLXUAORHKCDLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06692778
• LogD (pH = 7.4): -0.08014482
• Log P: -0.066464715
• Molar Refractivity: 104.8642 cm^3
• Polarizability: 34.06542 Å^3
• Polar Surface Area: 91.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -3.12
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 5