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

• ChemBase ID: 352483
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCCN1C(=O)CCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CCCN1CCCC1=O
• InChI: InChI=1S/C24H32N4O2/c1-17-8-10-18(11-9-17)28-21-15-24(2,3)14-20(19(21)16-25-28)26-22(29)6-4-12-27-13-5-7-23(27)30/h8-11,16,20H,4-7,12-15H2,1-3H3,(H,26,29)
• InChIKey: DUMYOTOCLLTAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC Traditional name: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-(2-oxopyrrolidin-1-yl)butanamide
• Synonyms: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxo-1-pyrrolidinyl)butanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -5.38

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.549316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7280471
• LogD (pH = 7.4): 2.7281222
• Log P: 2.7281232
• Molar Refractivity: 118.665 cm^3
• Polarizability: 45.824997 Å^3
• Polar Surface Area: 67.23 Å^2