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

• ChemBase ID: 840220
• Molecular Formular: C16H21F3N4O3S
• Molecular Mass: 406.4231496
• Monoisotopic Mass: 406.12864621
• SMILES: S(=O)(=O)(Nc1nn(c2c1c(OC(C)C)ccc2)CC(F)(F)F)N1CCCC1
• Canonical SMILES: CC(Oc1cccc2c1c(nn2CC(F)(F)F)NS(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C16H21F3N4O3S/c1-11(2)26-13-7-5-6-12-14(13)15(20-23(12)10-16(17,18)19)21-27(24,25)22-8-3-4-9-22/h5-7,11H,3-4,8-10H2,1-2H3,(H,20,21)
• InChIKey: DXPIICNBGJQDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.53993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.351965
• LogD (pH = 7.4): 2.153279
• Log P: 2.3554835
• Molar Refractivity: 105.4756 cm^3
• Polarizability: 37.232803 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -4.68
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5