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

• ChemBase ID: 446898
• Molecular Formular: C19H19F3N4O2
• Molecular Mass: 392.3749696
• Monoisotopic Mass: 392.14601053
• SMILES: n1(nc(c2c1cccc2OC(C)C)NC(=O)Cc1cnccc1)CC(F)(F)F
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)Cc1cccnc1)nn2CC(F)(F)F)C
• InChI: InChI=1S/C19H19F3N4O2/c1-12(2)28-15-7-3-6-14-17(15)18(25-26(14)11-19(20,21)22)24-16(27)9-13-5-4-8-23-10-13/h3-8,10,12H,9,11H2,1-2H3,(H,24,25,27)
• InChIKey: BOTBAPOCCBVKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-[4-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-2-(pyridin-3-yl)acetamide
• Synonyms: N-[4-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-2-pyridin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.240889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3585951
• LogD (pH = 7.4): 3.4384208
• Log P: 3.439627
• Molar Refractivity: 110.1113 cm^3
• Polarizability: 37.22978 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -3.56
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7