N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]but-2-ynamide

• ChemBase ID: 594272
• Molecular Formular: C19H20FN3O
• Molecular Mass: 325.3800032
• Monoisotopic Mass: 325.1590405
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)C#CC)(C)C
• Canonical SMILES: CC#CC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3O/c1-4-5-18(24)22-16-10-19(2,3)11-17-15(16)12-21-23(17)14-8-6-13(20)7-9-14/h6-9,12,16H,10-11H2,1-3H3,(H,22,24)
• InChIKey: PGOITWXJFOWPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]but-2-ynamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]but-2-ynamide
• Synonyms: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-butynamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.202884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7280037
• LogD (pH = 7.4): 3.7280781
• Log P: 3.7280796
• Molar Refractivity: 92.4314 cm^3
• Polarizability: 34.77064 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -6.3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3