N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide

• ChemBase ID: 419884
• Molecular Formular: C21H26F3N3O
• Molecular Mass: 393.4458496
• Monoisotopic Mass: 393.20279713
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCC(F)(F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCC(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c1-20(2,3)14-7-9-15(10-8-14)27-18-6-4-5-17(16(18)13-25-27)26-19(28)11-12-21(22,23)24/h7-10,13,17H,4-6,11-12H2,1-3H3,(H,26,28)
• InChIKey: LOQPVIAUDYZKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide
• IUPAC Traditional name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,4,4-trifluorobutanamide
• Synonyms: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,4,4-trifluorobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.752124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6368074
• LogD (pH = 7.4): 4.6368856
• Log P: 4.636888
• Molar Refractivity: 103.2273 cm^3
• Polarizability: 38.972363 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -7.05
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5