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

• ChemBase ID: 324845
• Molecular Formular: C18H17F3N4O2
• Molecular Mass: 378.3483896
• Monoisotopic Mass: 378.13036046
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)c1ccncc1)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)c1ccncc1)CC(F)(F)F)C
• InChI: InChI=1S/C18H17F3N4O2/c1-11(2)27-13-3-4-14-15(9-13)25(10-18(19,20)21)24-16(14)23-17(26)12-5-7-22-8-6-12/h3-9,11H,10H2,1-2H3,(H,23,24,26)
• InChIKey: SAPVPHPQGXPROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.399355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.459246
• LogD (pH = 7.4): 3.4594548
• Log P: 3.4594617
• Molar Refractivity: 106.0599 cm^3
• Polarizability: 35.384727 Å^3
• Polar Surface Area: 69.04 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: 3.52
• LOG S: -4.96
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6