2,2,2-trifluoro-N-{2-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)formamido]ethyl}acetamide

• ChemBase ID: 595870
• Molecular Formular: C13H17F3N4O2
• Molecular Mass: 318.2948896
• Monoisotopic Mass: 318.13036046
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCNC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NCCNC(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C13H17F3N4O2/c1-20-9-5-3-2-4-8(9)10(19-20)11(21)17-6-7-18-12(22)13(14,15)16/h2-7H2,1H3,(H,17,21)(H,18,22)
• InChIKey: GJNWXGRDJJQNOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-{2-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)formamido]ethyl}acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-{2-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)formamido]ethyl}acetamide
• Synonyms: 1-methyl-N-{2-[(trifluoroacetyl)amino]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1687164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1579283
• LogD (pH = 7.4): 0.44445255
• Log P: 1.2318119
• Molar Refractivity: 84.482 cm^3
• Polarizability: 26.3731 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.54
• LOG S: -1.98
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4