N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 509141
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1n[nH]c(=O)cc1)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc(=O)[nH]n2)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-13-10-16(12-23-22(28)18-8-9-19(27)26-25-18)21-17(11-13)14(2)20(24-21)15-6-4-3-5-7-15/h3-11,24H,12H2,1-2H3,(H,23,28)(H,26,27)
• InChIKey: MYLRXULUVBIYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
• Synonyms: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.697196
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4967098
• LogD (pH = 7.4): 3.494799
• Log P: 3.4967344
• Molar Refractivity: 109.7464 cm^3
• Polarizability: 43.252377 Å^3
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.19
• LOG S: -4.64
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 4