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

• ChemBase ID: 616219
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1(c2c(C(NC(=O)CCNC(=O)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CCNC(=O)C
• InChI: InChI=1S/C21H28N4O2/c1-14-7-5-6-8-18(14)25-19-12-21(3,4)11-17(16(19)13-23-25)24-20(27)9-10-22-15(2)26/h5-8,13,17H,9-12H2,1-4H3,(H,22,26)(H,24,27)
• InChIKey: XHOYIHCXSXRZDZ-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-acetamidopropanamide
• IUPAC Traditional name: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-acetamidopropanamide
• Synonyms: N~3~-acetyl-N~1~-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.252513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9887075
• LogD (pH = 7.4): 1.988782
• Log P: 1.988783
• Molar Refractivity: 106.118 cm^3
• Polarizability: 41.029343 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: 2.8
• LOG S: -5.03
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5