N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 351714
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NC1c2c(n(nc2)c2c(C)cccc2)CC(C1)(C)C
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C26H27N5O2/c1-16-9-5-8-12-21(16)31-22-14-26(2,3)13-20(19(22)15-27-31)28-24(32)23-17-10-6-7-11-18(17)25(33)30(4)29-23/h5-12,15,20H,13-14H2,1-4H3,(H,28,32)
• InChIKey: SQZDORODAIXDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-methyl-4-oxophthalazine-1-carboxamide
• Synonyms: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.946761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.098628
• LogD (pH = 7.4): 4.0987015
• Log P: 4.0987034
• Molar Refractivity: 128.6593 cm^3
• Polarizability: 48.543774 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.32
• LOG S: -7.62
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 3