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

• ChemBase ID: 390053
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: N1(C(=O)CC(NC(=O)C2=NNC(=O)CC2)C1)CC(C)(C)C
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C14H22N4O3/c1-14(2,3)8-18-7-9(6-12(18)20)15-13(21)10-4-5-11(19)17-16-10/h9H,4-8H2,1-3H3,(H,15,21)(H,17,19)
• InChIKey: BKSUXEOIAOVNHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.638689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1800207
• LogD (pH = 7.4): -0.18004248
• Log P: -0.18002027
• Molar Refractivity: 76.1243 cm^3
• Polarizability: 29.490047 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -2.28
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4