N-{4-[(2,6-dimethylphenyl)carbamoyl]phenyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 478503
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c1(n[nH]c(=O)cc1)C(=O)Nc1ccc(C(=O)Nc2c(cccc2C)C)cc1
• Canonical SMILES: O=c1ccc(n[nH]1)C(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C20H18N4O3/c1-12-4-3-5-13(2)18(12)22-19(26)14-6-8-15(9-7-14)21-20(27)16-10-11-17(25)24-23-16/h3-11H,1-2H3,(H,21,27)(H,22,26)(H,24,25)
• InChIKey: RGBBCBFATZDVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2,6-dimethylphenyl)carbamoyl]phenyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-{4-[(2,6-dimethylphenyl)carbamoyl]phenyl}-6-oxo-1H-pyridazine-3-carboxamide
• Synonyms: N-(4-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.189573
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.215718
• LogD (pH = 7.4): 3.2151015
• Log P: 3.215726
• Molar Refractivity: 106.1255 cm^3
• Polarizability: 37.84665 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: 0.48
• LOG S: -2.25
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 4