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

• ChemBase ID: 432726
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CN1C(=O)CCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)CN1CCCC1=O
• InChI: InChI=1S/C21H25FN4O2/c1-21(2)10-17(24-19(27)13-25-9-3-4-20(25)28)16-12-23-26(18(16)11-21)15-7-5-14(22)6-8-15/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,24,27)
• InChIKey: VAHVVFSOVJHJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.211078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.831654
• LogD (pH = 7.4): 1.8317283
• Log P: 1.8317299
• Molar Refractivity: 104.3858 cm^3
• Polarizability: 40.05431 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