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

• ChemBase ID: 851000
• Molecular Formular: C18H22F3N3O3
• Molecular Mass: 385.3807896
• Monoisotopic Mass: 385.16132624
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)C1CCOCC1)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)C1CCOCC1)CC(F)(F)F)C
• InChI: InChI=1S/C18H22F3N3O3/c1-11(2)27-13-3-4-14-15(9-13)24(10-18(19,20)21)23-16(14)22-17(25)12-5-7-26-8-6-12/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,22,23,25)
• InChIKey: MDEBJEAKLQAALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]oxane-4-carboxamide
• Synonyms: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.369761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2439632
• LogD (pH = 7.4): 3.243921
• Log P: 3.2439654
• Molar Refractivity: 106.297 cm^3
• Polarizability: 35.92819 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -4.92
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6