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

• ChemBase ID: 620978
• Molecular Formular: C17H22FN3O2S
• Molecular Mass: 351.4388832
• Monoisotopic Mass: 351.14167618
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NS(=O)(=O)CC)(C)C
• Canonical SMILES: CCS(=O)(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O2S/c1-4-24(22,23)20-15-9-17(2,3)10-16-14(15)11-19-21(16)13-7-5-12(18)6-8-13/h5-8,11,15,20H,4,9-10H2,1-3H3
• InChIKey: GGHRUQYQHPNNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.342252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4902897
• LogD (pH = 7.4): 2.48993
• Log P: 2.49037
• Molar Refractivity: 92.2637 cm^3
• Polarizability: 36.311108 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -4.62
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3