N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 756221
• Molecular Formular: C18H12F3N5O3
• Molecular Mass: 403.3147896
• Monoisotopic Mass: 403.08922393
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)CC(F)(F)F)NC(=O)c1ncoc1
• Canonical SMILES: O=C(c1cocn1)Nc1nn(c2c1c(ccc2)Oc1cccnc1)CC(F)(F)F
• InChI: InChI=1S/C18H12F3N5O3/c19-18(20,21)9-26-13-4-1-5-14(29-11-3-2-6-22-7-11)15(13)16(25-26)24-17(27)12-8-28-10-23-12/h1-8,10H,9H2,(H,24,25,27)
• InChIKey: JMCMNXATTXNOMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-oxazole-4-carboxamide
• Synonyms: N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.41156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6249154
• LogD (pH = 7.4): 2.6671507
• Log P: 2.6717787
• Molar Refractivity: 107.0075 cm^3
• Polarizability: 35.638542 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.82
• LOG S: -4.55
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 6