N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide

• ChemBase ID: 450165
• Molecular Formular: C20H24F3N3O
• Molecular Mass: 379.4192696
• Monoisotopic Mass: 379.18714706
• SMILES: n1(c2c(C(NC(=O)CCC(F)(F)F)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CCC(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-13-6-4-5-7-16(13)26-17-11-19(2,3)10-15(14(17)12-24-26)25-18(27)8-9-20(21,22)23/h4-7,12,15H,8-11H2,1-3H3,(H,25,27)
• InChIKey: MABOLLKSUVXJBC-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]-4,4,4-trifluorobutanamide
• IUPAC Traditional name: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4,4,4-trifluorobutanamide
• Synonyms: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.070293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.192244
• LogD (pH = 7.4): 4.192318
• Log P: 4.1923194
• Molar Refractivity: 98.6263 cm^3
• Polarizability: 37.147327 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -6.53
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4