N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(4-fluorophenyl)acetamide

• ChemBase ID: 618292
• Molecular Formular: C23H24FN3O
• Molecular Mass: 377.4545632
• Monoisotopic Mass: 377.19034062
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)Cc1ccc(F)cc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O/c1-23(2)13-20(26-22(28)12-16-8-10-17(24)11-9-16)19-15-25-27(21(19)14-23)18-6-4-3-5-7-18/h3-11,15,20H,12-14H2,1-2H3,(H,26,28)
• InChIKey: KQDBZEJKRYVVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(4-fluorophenyl)acetamide
• IUPAC Traditional name: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-(4-fluorophenyl)acetamide
• Synonyms: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-(4-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.817407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.320598
• LogD (pH = 7.4): 4.320673
• Log P: 4.320674
• Molar Refractivity: 108.5122 cm^3
• Polarizability: 41.77499 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.7
• LOG S: -6.7
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4