{[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]sulfamoyl}dimethylamine

• ChemBase ID: 389444
• Molecular Formular: C17H23FN4O2S
• Molecular Mass: 366.4535232
• Monoisotopic Mass: 366.15257522
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NS(=O)(=O)N(C)C)(C)C
• Canonical SMILES: CN(S(=O)(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN4O2S/c1-17(2)9-15(20-25(23,24)21(3)4)14-11-19-22(16(14)10-17)13-7-5-12(18)6-8-13/h5-8,11,15,20H,9-10H2,1-4H3
• InChIKey: PSNNJTYIFNXYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]sulfamoyl}dimethylamine
• IUPAC Traditional name: {[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]sulfamoyl}dimethylamine
• Synonyms: N'-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.1
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 2.61

JChem

• Molar Refractivity: 95.9594 cm^3
• Polarizability: 37.84044 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.505139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9725906
• LogD (pH = 7.4): 1.9723678
• Log P: 1.9726707