{[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]sulfamoyl}diethylamine

• ChemBase ID: 551752
• Molecular Formular: C17H22F2N4O2S
• Molecular Mass: 384.4439864
• Monoisotopic Mass: 384.1431534
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2cc(cc(c2)F)F)CCC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F)CC
• InChI: InChI=1S/C17H22F2N4O2S/c1-3-22(4-2)26(24,25)21-16-6-5-7-17-15(16)11-20-23(17)14-9-12(18)8-13(19)10-14/h8-11,16,21H,3-7H2,1-2H3
• InChIKey: CMICLMFXZFMOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]sulfamoyl}diethylamine
• IUPAC Traditional name: {[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]sulfamoyl}diethylamine
• Synonyms: N'-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N,N-diethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.443619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2418375
• LogD (pH = 7.4): 2.2415733
• Log P: 2.2419221
• Molar Refractivity: 96.6493 cm^3
• Polarizability: 37.571594 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -4.33
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4