N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 762538
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1=NNC(=O)CC1)C)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/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/h3-7,10-11,24H,8-9,12H2,1-2H3,(H,23,28)(H,26,27)
• InChIKey: BXLPAJBHRDKDJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.641824
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.3713322
• LogD (pH = 7.4): 3.3713102
• Log P: 3.3713324
• Molar Refractivity: 108.6764 cm^3
• Polarizability: 43.48773 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: 2.25
• LOG S: -3.85
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 4