4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]butanamide

• ChemBase ID: 387093
• Molecular Formular: C19H21F4N3O
• Molecular Mass: 383.3831528
• Monoisotopic Mass: 383.16207519
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CCC(F)(F)F)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)CCC(F)(F)F
• InChI: InChI=1S/C19H21F4N3O/c1-18(2)9-15(25-17(27)7-8-19(21,22)23)14-11-24-26(16(14)10-18)13-5-3-12(20)4-6-13/h3-6,11,15H,7-10H2,1-2H3,(H,25,27)
• InChIKey: YWCNSNIANXJPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.341105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8215241
• LogD (pH = 7.4): 3.8215947
• Log P: 3.8216002
• Molar Refractivity: 93.8015 cm^3
• Polarizability: 35.169365 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: 3.6
• LOG S: -6.57
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4