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

• ChemBase ID: 334074
• Molecular Formular: C23H24FN3O2S
• Molecular Mass: 425.5189632
• Monoisotopic Mass: 425.15732624
• SMILES: c12c(C(NC(=O)Cc3cc(sc3)C(=O)C)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H24FN3O2S/c1-14(28)21-7-15(13-30-21)8-22(29)26-19-10-23(2,3)11-20-18(19)12-25-27(20)17-6-4-5-16(24)9-17/h4-7,9,12-13,19H,8,10-11H2,1-3H3,(H,26,29)
• InChIKey: MIUVNEGIQAZKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.439051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.791127
• LogD (pH = 7.4): 3.7912016
• Log P: 3.7912028
• Molar Refractivity: 115.8049 cm^3
• Polarizability: 44.20158 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.34
• LOG S: -6.86
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5