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

• ChemBase ID: 727149
• Molecular Formular: C17H19ClN4O3
• Molecular Mass: 362.81076
• Monoisotopic Mass: 362.11456817
• SMILES: N1=C(C(=O)NC2CC(=O)N(C2)CCc2cc(Cl)ccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C17H19ClN4O3/c18-12-3-1-2-11(8-12)6-7-22-10-13(9-16(22)24)19-17(25)14-4-5-15(23)21-20-14/h1-3,8,13H,4-7,9-10H2,(H,19,25)(H,21,23)
• InChIKey: DGRQKCAUEGGGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.614991
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8148544
• LogD (pH = 7.4): 0.81483126
• Log P: 0.8148547
• Molar Refractivity: 92.1544 cm^3
• Polarizability: 35.438076 Å^3
• Polar Surface Area: 90.87 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: 2.79
• LOG S: -4.14
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 5