2-[3-(pyridin-3-yl)propyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 780449
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: c1(=O)n(ncc2c1cccc2)CCCc1cnccc1
• Canonical SMILES: O=c1n(CCCc2cccnc2)ncc2c1cccc2
• InChI: InChI=1S/C16H15N3O/c20-16-15-8-2-1-7-14(15)12-18-19(16)10-4-6-13-5-3-9-17-11-13/h1-3,5,7-9,11-12H,4,6,10H2
• InChIKey: LEIZEYKVINYYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-3-yl)propyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-[3-(pyridin-3-yl)propyl]phthalazin-1-one
• Synonyms: 2-(3-pyridin-3-ylpropyl)phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3611414
• LogD (pH = 7.4): 2.4522645
• Log P: 2.4535956
• Molar Refractivity: 78.8859 cm^3
• Polarizability: 29.204433 Å^3
• Polar Surface Area: 45.56 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: 1.74
• LOG S: -1.32
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 4