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

• ChemBase ID: 636356
• Molecular Formular: C22H20FN3O3
• Molecular Mass: 393.4109032
• Monoisotopic Mass: 393.14886974
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cc3c(OCO3)cc1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccc1F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20FN3O3/c23-16-4-1-2-6-19(16)26-18-7-3-5-17(15(18)12-24-26)25-22(27)11-14-8-9-20-21(10-14)29-13-28-20/h1-2,4,6,8-10,12,17H,3,5,7,11,13H2,(H,25,27)
• InChIKey: GOTNARKCJBDPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.356765
• LogD (pH = 7.4): 3.3568401
• Log P: 3.356841
• Molar Refractivity: 105.2554 cm^3
• Polarizability: 40.584686 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -5.37
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4