N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2,4,6-trifluorophenyl)acetamide

• ChemBase ID: 418508
• Molecular Formular: C21H17F4N3O
• Molecular Mass: 403.3727928
• Monoisotopic Mass: 403.13077506
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1c(cc(cc1F)F)F)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(Cc1c(F)cc(cc1F)F)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C21H17F4N3O/c22-12-8-16(24)13(17(25)9-12)10-21(29)27-18-5-3-7-19-14(18)11-26-28(19)20-6-2-1-4-15(20)23/h1-2,4,6,8-9,11,18H,3,5,7,10H2,(H,27,29)
• InChIKey: ZQPASGYNFUBLJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2,4,6-trifluorophenyl)acetamide
• IUPAC Traditional name: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2,4,6-trifluorophenyl)acetamide
• Synonyms: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2,4,6-trifluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.140013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1616373
• LogD (pH = 7.4): 4.1617055
• Log P: 4.1617136
• Molar Refractivity: 100.1377 cm^3
• Polarizability: 37.24952 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: 4.29
• LOG S: -6.67
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4