N-(2-benzamido-5-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 824705
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: N1=C(C(=O)Nc2c(NC(=O)c3ccccc3)ccc(c2)C)CCC(=O)N1
• Canonical SMILES: O=C(C1=NNC(=O)CC1)Nc1cc(C)ccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-12-7-8-14(20-18(25)13-5-3-2-4-6-13)16(11-12)21-19(26)15-9-10-17(24)23-22-15/h2-8,11H,9-10H2,1H3,(H,20,25)(H,21,26)(H,23,24)
• InChIKey: NXQUYNSPTPTELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-benzamido-5-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-(2-benzamido-5-methylphenyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-[2-(benzoylamino)-5-methylphenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.434179
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5769022
• LogD (pH = 7.4): 2.5768661
• Log P: 2.5769026
• Molar Refractivity: 100.0143 cm^3
• Polarizability: 36.329704 Å^3
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.17
• LOG S: -3.61
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 4