N-[2-(1H-1,3-benzodiazole-1-carbonyl)phenyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 537973
• Molecular Formular: C19H13N5O3
• Molecular Mass: 359.33822
• Monoisotopic Mass: 359.1018393
• SMILES: n1(C(=O)c2c(NC(=O)c3n[nH]c(=O)cc3)cccc2)cnc2c1cccc2
• Canonical SMILES: O=c1ccc(n[nH]1)C(=O)Nc1ccccc1C(=O)n1cnc2c1cccc2
• InChI: InChI=1S/C19H13N5O3/c25-17-10-9-15(22-23-17)18(26)21-13-6-2-1-5-12(13)19(27)24-11-20-14-7-3-4-8-16(14)24/h1-11H,(H,21,26)(H,23,25)
• InChIKey: MACGXXZQYZMNCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazole-1-carbonyl)phenyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[2-(1,3-benzodiazole-1-carbonyl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-1-ylcarbonyl)phenyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.169266
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.557166
• LogD (pH = 7.4): 1.5565827
• Log P: 1.5572401
• Molar Refractivity: 99.3609 cm^3
• Polarizability: 37.487183 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.58
• LOG S: -2.32
• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 3