N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 460515
• Molecular Formular: C17H17F4N3O
• Molecular Mass: 355.3299928
• Monoisotopic Mass: 355.13077506
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(CNC(=O)c2nn(c3c2CCCC3)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F4N3O/c1-24-14-5-3-2-4-13(14)15(23-24)16(25)22-9-10-6-11(17(19,20)21)8-12(18)7-10/h6-8H,2-5,9H2,1H3,(H,22,25)
• InChIKey: BMSPVIZHNHXPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-[3-fluoro-5-(trifluoromethyl)benzyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.238463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.822641
• LogD (pH = 7.4): 3.8226438
• Log P: 3.822644
• Molar Refractivity: 96.8809 cm^3
• Polarizability: 30.586235 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: 2
• H Donor: 1
• Log P: 2.85
• LOG S: -4.22
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4