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

• ChemBase ID: 446292
• Molecular Formular: C22H21FN4O2
• Molecular Mass: 392.4261432
• Monoisotopic Mass: 392.16485415
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(NC(=O)C)ccc1)CCC2)c1c(F)cccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C22H21FN4O2/c1-14(28)25-16-7-4-6-15(12-16)22(29)26-19-9-5-11-20-17(19)13-24-27(20)21-10-3-2-8-18(21)23/h2-4,6-8,10,12-13,19H,5,9,11H2,1H3,(H,25,28)(H,26,29)
• InChIKey: KCPKVHDNLIVRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904339
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9910765
• LogD (pH = 7.4): 2.9911516
• Log P: 2.9911528
• Molar Refractivity: 110.3001 cm^3
• Polarizability: 40.935215 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: 3.28
• LOG S: -6.38
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4