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

• ChemBase ID: 657178
• Molecular Formular: C19H22F3N3O
• Molecular Mass: 365.3926896
• Monoisotopic Mass: 365.171497
• SMILES: n1(c2c(C(NC(=O)CC(F)(F)F)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(CC(F)(F)F)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C19H22F3N3O/c1-12-6-4-5-7-15(12)25-16-9-18(2,3)8-14(13(16)11-23-25)24-17(26)10-19(20,21)22/h4-7,11,14H,8-10H2,1-3H3,(H,24,26)
• InChIKey: CKABDCLCKXAPFF-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]-3,3,3-trifluoropropanamide
• IUPAC Traditional name: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3,3,3-trifluoropropanamide
• Synonyms: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,3,3-trifluoropropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.18023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9219327
• LogD (pH = 7.4): 3.921363
• Log P: 3.9220164
• Molar Refractivity: 94.1745 cm^3
• Polarizability: 35.32088 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: 4.57
• LOG S: -6.16
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3