N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 546538
• Molecular Formular: C16H17F2N3OS
• Molecular Mass: 337.3874864
• Monoisotopic Mass: 337.10603962
• SMILES: n1(c2c(cn1)C(NC(=O)CSC)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CSCC(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H17F2N3OS/c1-23-9-16(22)20-14-3-2-4-15-13(14)8-19-21(15)12-6-10(17)5-11(18)7-12/h5-8,14H,2-4,9H2,1H3,(H,20,22)
• InChIKey: KHKJYVXDTNUJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.649913
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.655464
• LogD (pH = 7.4): 2.6555412
• Log P: 2.6555445
• Molar Refractivity: 87.4632 cm^3
• Polarizability: 33.131508 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: -5.33
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3