6-oxo-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 374581
• Molecular Formular: C15H15N5O3
• Molecular Mass: 313.3113
• Monoisotopic Mass: 313.11748937
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)C1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C15H15N5O3/c21-13-6-5-12(18-19-13)14(22)16-7-8-20-15(23)11-4-2-1-3-10(11)9-17-20/h1-4,9H,5-8H2,(H,16,22)(H,19,21)
• InChIKey: CBHQFAYBFJNLSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: 6-oxo-N-[2-(1-oxophthalazin-2-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: 6-oxo-N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0039322823
• LogD (pH = 7.4): -0.0039539547
• Log P: -0.0039319387
• Molar Refractivity: 82.9864 cm^3
• Polarizability: 30.38796 Å^3
• Polar Surface Area: 103.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.57
• LOG S: -1.45
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 4