N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 608964
• Molecular Formular: C16H17ClN4O3
• Molecular Mass: 348.78418
• Monoisotopic Mass: 348.0989181
• SMILES: N1(C(=O)CC(NC(=O)C2=NNC(=O)CC2)C1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H17ClN4O3/c17-12-4-2-1-3-10(12)8-21-9-11(7-15(21)23)18-16(24)13-5-6-14(22)20-19-13/h1-4,11H,5-9H2,(H,18,24)(H,20,22)
• InChIKey: FMUYHLFGGPVEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.609173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.52619314
• LogD (pH = 7.4): 0.5261697
• Log P: 0.5261935
• Molar Refractivity: 87.3994 cm^3
• Polarizability: 33.61286 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: 2.19
• LOG S: -3.67
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4