N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(methylsulfanyl)propanamide

• ChemBase ID: 357502
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: n1(c2c(C(NC(=O)CCSC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: CSCCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C20H27N3OS/c1-14-7-5-6-8-17(14)23-18-12-20(2,3)11-16(15(18)13-21-23)22-19(24)9-10-25-4/h5-8,13,16H,9-12H2,1-4H3,(H,22,24)
• InChIKey: FSLPBTYBLJFOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(methylsulfanyl)propanamide
• Synonyms: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.609228
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9151213
• LogD (pH = 7.4): 3.915196
• Log P: 3.915197
• Molar Refractivity: 105.6963 cm^3
• Polarizability: 41.050922 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: 4.22
• LOG S: -6.09
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4