4-oxo-N-[3-(pyridin-2-yl)propyl]-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 566588
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)NCCCc1ccccn1
• InChI: InChI=1S/C17H16N4O2/c22-16-14-9-2-1-8-13(14)15(20-21-16)17(23)19-11-5-7-12-6-3-4-10-18-12/h1-4,6,8-10H,5,7,11H2,(H,19,23)(H,21,22)
• InChIKey: QZACHPDNEWPOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-N-[3-(pyridin-2-yl)propyl]-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: 4-oxo-N-[3-(pyridin-2-yl)propyl]-3H-phthalazine-1-carboxamide
• Synonyms: 4-oxo-N-(3-pyridin-2-ylpropyl)-3,4-dihydrophthalazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.811073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2779276
• LogD (pH = 7.4): 1.3245265
• Log P: 1.3253082
• Molar Refractivity: 85.898 cm^3
• Polarizability: 32.25997 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -1.24
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5