N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase ID: 333772
• Molecular Formular: C19H20FN3O3
• Molecular Mass: 357.3788032
• Monoisotopic Mass: 357.14886974
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N(Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1[nH]c2c(c1=O)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3O3/c1-26-11-10-22(12-14-6-8-15(20)9-7-14)18(24)13-23-19(25)16-4-2-3-5-17(16)21-23/h2-9,21H,10-13H2,1H3
• InChIKey: IEXDAUKIKMVPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-oxo-1H-indazol-2-yl)acetamide
• Synonyms: N-(4-fluorobenzyl)-N-(2-methoxyethyl)-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -3.74

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.049441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7649775
• LogD (pH = 7.4): 2.764157
• Log P: 2.765112
• Molar Refractivity: 97.2284 cm^3
• Polarizability: 35.817097 Å^3
• Polar Surface Area: 61.88 Å^2