6-[3-(1H-pyrazol-1-yl)propyl]-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase ID: 767410
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: c1(=O)c2c(ccn1CCCn1nccc1)nccc2
• Canonical SMILES: O=c1n(CCCn2cccn2)ccc2c1cccn2
• InChI: InChI=1S/C14H14N4O/c19-14-12-4-1-6-15-13(12)5-11-17(14)8-3-10-18-9-2-7-16-18/h1-2,4-7,9,11H,3,8,10H2
• InChIKey: DREMCLNNIIFYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1H-pyrazol-1-yl)propyl]-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC Traditional name: 6-[3-(pyrazol-1-yl)propyl]-1,6-naphthyridin-5-one
• Synonyms: 6-[3-(1H-pyrazol-1-yl)propyl]-1,6-naphthyridin-5(6H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8502978
• LogD (pH = 7.4): 0.8533955
• Log P: 0.85343516
• Molar Refractivity: 83.5863 cm^3
• Polarizability: 26.980726 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.95
• LOG S: -1.87
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 4