N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase ID: 665898
• Molecular Formular: C21H19FN4O2
• Molecular Mass: 378.3995632
• Monoisotopic Mass: 378.14920409
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)CC1NC(=O)c2c1cccc2
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)Nc1c(C)cnn1Cc1cccc(c1)F
• InChI: InChI=1S/C21H19FN4O2/c1-13-11-23-26(12-14-5-4-6-15(22)9-14)20(13)25-19(27)10-18-16-7-2-3-8-17(16)21(28)24-18/h2-9,11,18H,10,12H2,1H3,(H,24,28)(H,25,27)
• InChIKey: WGIUXITUWKGKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC Traditional name: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• Synonyms: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.700704
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9055412
• LogD (pH = 7.4): 2.905601
• Log P: 2.905602
• Molar Refractivity: 115.3461 cm^3
• Polarizability: 38.35996 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.02
• LOG S: -3.68
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5