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

• ChemBase ID: 706867
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CSC
• Canonical SMILES: CSCC(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H27N3OS/c1-20(2,3)14-8-10-15(11-9-14)23-18-7-5-6-17(16(18)12-21-23)22-19(24)13-25-4/h8-12,17H,5-7,13H2,1-4H3,(H,22,24)
• InChIKey: ONGGDZKJVBQHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.891057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.915116
• LogD (pH = 7.4): 3.9151957
• Log P: 3.915197
• Molar Refractivity: 105.6963 cm^3
• Polarizability: 41.05044 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.17
• LOG S: -6.13
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4