N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(thiophen-2-yl)acetamide

• ChemBase ID: 736653
• Molecular Formular: C22H25N3OS
• Molecular Mass: 379.5184
• Monoisotopic Mass: 379.17183344
• SMILES: n1(c2c(C(NC(=O)Cc3sccc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)Cc1cccs1
• InChI: InChI=1S/C22H25N3OS/c1-15-7-4-5-9-19(15)25-20-13-22(2,3)12-18(17(20)14-23-25)24-21(26)11-16-8-6-10-27-16/h4-10,14,18H,11-13H2,1-3H3,(H,24,26)
• InChIKey: XAMZHROOJYFNKH-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]-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(thiophen-2-yl)acetamide
• Synonyms: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6041994
• LogD (pH = 7.4): 4.604274
• Log P: 4.6042747
• Molar Refractivity: 110.2269 cm^3
• Polarizability: 42.542835 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: 4.93
• LOG S: -6.61
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4