N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-3-sulfonamide

• ChemBase ID: 575960
• Molecular Formular: C20H21FN4O2S
• Molecular Mass: 400.4697432
• Monoisotopic Mass: 400.13692515
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2cc(F)ccc2)CC(C1)(C)C)c1cnccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C20H21FN4O2S/c1-20(2)10-18(24-28(26,27)16-7-4-8-22-12-16)17-13-23-25(19(17)11-20)15-6-3-5-14(21)9-15/h3-9,12-13,18,24H,10-11H2,1-2H3
• InChIKey: IROWCAQETKIWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-3-sulfonamide
• IUPAC Traditional name: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]pyridine-3-sulfonamide
• Synonyms: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.332315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.87808
• LogD (pH = 7.4): 2.8737578
• Log P: 2.8782265
• Molar Refractivity: 105.3834 cm^3
• Polarizability: 41.287945 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.66
• LOG S: -5.25
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 3