2-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 388725
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N4O2/c24-18(22-11-5-9-17(22)16-8-3-4-10-20-16)13-23-19(25)15-7-2-1-6-14(15)12-21-23/h1-4,6-8,10,12,17H,5,9,11,13H2
• InChIKey: UDSNSDIOPMLAML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}phthalazin-1-one
• Synonyms: 2-{2-oxo-2-[2-(2-pyridinyl)-1-pyrrolidinyl]ethyl}-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.52178
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5237119
• LogD (pH = 7.4): 1.5378013
• Log P: 1.5379841
• Molar Refractivity: 93.9942 cm^3
• Polarizability: 35.21687 Å^3
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.83
• LOG S: -1.05
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3