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

• ChemBase ID: 694844
• Molecular Formular: C16H15F3N4O3
• Molecular Mass: 368.3105096
• Monoisotopic Mass: 368.10962502
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)c1nocc1)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)c1nocc1)CC(F)(F)F)C
• InChI: InChI=1S/C16H15F3N4O3/c1-9(2)26-10-3-4-11-13(7-10)23(8-16(17,18)19)21-14(11)20-15(24)12-5-6-25-22-12/h3-7,9H,8H2,1-2H3,(H,20,21,24)
• InChIKey: CJMBDLBXEWZYHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.021812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.427516
• LogD (pH = 7.4): 3.4265451
• Log P: 3.4275298
• Molar Refractivity: 99.2868 cm^3
• Polarizability: 32.430244 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -4.14
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6