N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase ID: 377942
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: c12c(C(NC(=O)CN3C(=O)CCC3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CN1CCCC1=O
• InChI: InChI=1S/C21H25FN4O2/c1-21(2)10-17(24-19(27)13-25-8-4-7-20(25)28)16-12-23-26(18(16)11-21)15-6-3-5-14(22)9-15/h3,5-6,9,12,17H,4,7-8,10-11,13H2,1-2H3,(H,24,27)
• InChIKey: NIUDXRUONYUMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• Synonyms: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxo-1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.229878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8316541
• LogD (pH = 7.4): 1.8317283
• Log P: 1.8317299
• Molar Refractivity: 104.3858 cm^3
• Polarizability: 40.056732 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -4.54
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4