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

• ChemBase ID: 450388
• Molecular Formular: C17H19FN4O2
• Molecular Mass: 330.3567632
• Monoisotopic Mass: 330.14920409
• SMILES: n1(c2c(cn1)C(NC(=O)CNC(=O)C)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccc1F)CNC(=O)C
• InChI: InChI=1S/C17H19FN4O2/c1-11(23)19-10-17(24)21-14-6-4-8-15-12(14)9-20-22(15)16-7-3-2-5-13(16)18/h2-3,5,7,9,14H,4,6,8,10H2,1H3,(H,19,23)(H,21,24)
• InChIKey: CLEZWKCCZFVEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.38021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7939085
• LogD (pH = 7.4): 0.79397964
• Log P: 0.79398465
• Molar Refractivity: 87.5701 cm^3
• Polarizability: 33.442833 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -3.58
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4