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

• ChemBase ID: 497617
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CNC(=O)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CNC(=O)C
• InChI: InChI=1S/C21H28N4O2/c1-14(26)22-13-20(27)24-18-6-5-7-19-17(18)12-23-25(19)16-10-8-15(9-11-16)21(2,3)4/h8-12,18H,5-7,13H2,1-4H3,(H,22,26)(H,24,27)
• InChIKey: WDOVTEPLVMFTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-acetamidoacetamide
• IUPAC Traditional name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-acetamidoacetamide
• Synonyms: N~2~-acetyl-N~1~-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.826155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.196258
• LogD (pH = 7.4): 2.1963365
• Log P: 2.196339
• Molar Refractivity: 106.0196 cm^3
• Polarizability: 41.026047 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -4.83
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5