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

• ChemBase ID: 865086
• Molecular Formular: C20H24FN3O
• Molecular Mass: 341.4224632
• Monoisotopic Mass: 341.19034062
• SMILES: c12c(C(NC(=O)CC3CC3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CC1CC1
• InChI: InChI=1S/C20H24FN3O/c1-20(2)10-17(23-19(25)8-13-6-7-13)16-12-22-24(18(16)11-20)15-5-3-4-14(21)9-15/h3-5,9,12-13,17H,6-8,10-11H2,1-2H3,(H,23,25)
• InChIKey: DVYINBQBCLBXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.821764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.454656
• LogD (pH = 7.4): 3.4547307
• Log P: 3.4547317
• Molar Refractivity: 95.7646 cm^3
• Polarizability: 36.98179 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.1
• LOG S: -5.96
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4