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

• ChemBase ID: 784716
• Molecular Formular: C25H26FN3O3
• Molecular Mass: 435.4906432
• Monoisotopic Mass: 435.19581993
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)COc1ccc(C(=O)C)cc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C25H26FN3O3/c1-16(30)17-4-10-20(11-5-17)32-15-24(31)28-22-12-25(2,3)13-23-21(22)14-27-29(23)19-8-6-18(26)7-9-19/h4-11,14,22H,12-13,15H2,1-3H3,(H,28,31)
• InChIKey: HNVNNNQYQIQRQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.609153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5608091
• LogD (pH = 7.4): 3.5608819
• Log P: 3.5608852
• Molar Refractivity: 120.1552 cm^3
• Polarizability: 46.195637 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.62
• LOG S: -6.32
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6