2-(morpholin-4-yl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide

• ChemBase ID: 761667
• Molecular Formular: C18H23F3N4O3
• Molecular Mass: 400.3954296
• Monoisotopic Mass: 400.17222528
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)CN1CCOCC1)CC(F)(F)F
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F)CN1CCOCC1
• InChI: InChI=1S/C18H23F3N4O3/c1-12(2)28-13-3-4-14-15(9-13)25(11-18(19,20)21)23-17(14)22-16(26)10-24-5-7-27-8-6-24/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,22,23,26)
• InChIKey: NCEZOWOIRSREGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-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-(morpholin-4-yl)acetamide
• Synonyms: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-2-morpholin-4-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.207178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3878171
• LogD (pH = 7.4): 2.4943495
• Log P: 2.4959576
• Molar Refractivity: 110.0498 cm^3
• Polarizability: 37.455833 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.41
• LOG S: -5.03
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7