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

• ChemBase ID: 564056
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: n1(c2c(C(NC(=O)CCCN3C(=O)CCC3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CCCN1CCCC1=O
• InChI: InChI=1S/C24H32N4O2/c1-17-8-4-5-9-20(17)28-21-15-24(2,3)14-19(18(21)16-25-28)26-22(29)10-6-12-27-13-7-11-23(27)30/h4-5,8-9,16,19H,6-7,10-15H2,1-3H3,(H,26,29)
• InChIKey: AOJKNNGOJPCYAU-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]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC Traditional name: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-(2-oxopyrrolidin-1-yl)butanamide
• Synonyms: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(2-oxo-1-pyrrolidinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.558021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7280476
• LogD (pH = 7.4): 2.7281222
• Log P: 2.7281232
• Molar Refractivity: 118.665 cm^3
• Polarizability: 45.826374 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -5.13
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6