2-methanesulfonamido-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide

• ChemBase ID: 681308
• Molecular Formular: C15H19F3N4O4S
• Molecular Mass: 408.3959696
• Monoisotopic Mass: 408.10791077
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)CNS(=O)(=O)C)CC(F)(F)F
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F)CNS(=O)(=O)C
• InChI: InChI=1S/C15H19F3N4O4S/c1-9(2)26-10-4-5-11-12(6-10)22(8-15(16,17)18)21-14(11)20-13(23)7-19-27(3,24)25/h4-6,9,19H,7-8H2,1-3H3,(H,20,21,23)
• InChIKey: VZTSMJMJFBBSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide
• IUPAC Traditional name: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-2-methanesulfonamidoacetamide
• Synonyms: N~1~-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.32764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2126564
• LogD (pH = 7.4): 1.2081943
• Log P: 1.2127151
• Molar Refractivity: 103.9508 cm^3
• Polarizability: 35.92224 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.22
• LOG S: -4.07
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7