N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 317135
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: N1=C(C(=O)N(Cc2c(ncs2)C)Cc2ccccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C17H18N4O2S/c1-12-15(24-11-18-12)10-21(9-13-5-3-2-4-6-13)17(23)14-7-8-16(22)20-19-14/h2-6,11H,7-10H2,1H3,(H,20,22)
• InChIKey: ZIZCYEUNPTXVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5490147
• LogD (pH = 7.4): 1.5492277
• Log P: 1.5492526
• Molar Refractivity: 91.5871 cm^3
• Polarizability: 34.795174 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -2.9
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5