N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 388915
• Molecular Formular: C18H16F3N7O2
• Molecular Mass: 419.3605496
• Monoisotopic Mass: 419.13175745
• SMILES: c1(nc2n(n1)cccn2)C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)c1nn2c(n1)nccc2)CC(F)(F)F)C
• InChI: InChI=1S/C18H16F3N7O2/c1-10(2)30-11-4-5-12-13(8-11)28(9-18(19,20)21)25-14(12)23-16(29)15-24-17-22-6-3-7-27(17)26-15/h3-8,10H,9H2,1-2H3,(H,23,25,29)
• InChIKey: ARBVIAGFRMCPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 3.7239654
• Molar Refractivity: 125.4246 cm^3
• Polarizability: 37.61572 Å^3
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.770807
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7239416
• LogD (pH = 7.4): 3.7221842

供应商提供(Chembridge)

• Log P: 2.92
• LOG S: -5.86
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1