N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 355221
• Molecular Formular: C16H17F2N3OS
• Molecular Mass: 337.3874864
• Monoisotopic Mass: 337.10603962
• SMILES: n1(c2c(cn1)C(NC(=O)CSC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CSCC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C16H17F2N3OS/c1-23-9-16(22)20-13-3-2-4-14-11(13)8-19-21(14)15-6-5-10(17)7-12(15)18/h5-8,13H,2-4,9H2,1H3,(H,20,22)
• InChIKey: MWRQAALGSFZPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.669213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6554682
• LogD (pH = 7.4): 2.6555414
• Log P: 2.6555445
• Molar Refractivity: 87.4632 cm^3
• Polarizability: 33.134056 Å^3
• Polar Surface Area: 46.92 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: 2.89
• LOG S: -5.22
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3