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

• ChemBase ID: 673442
• Molecular Formular: C21H19FN4O2
• Molecular Mass: 378.3995632
• Monoisotopic Mass: 378.14920409
• SMILES: C1(=O)NC(CC(=O)N(Cc2cn(nc2)c2ccc(cc2)F)C)c2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CC1NC(=O)c2c1cccc2)C
• InChI: InChI=1S/C21H19FN4O2/c1-25(12-14-11-23-26(13-14)16-8-6-15(22)7-9-16)20(27)10-19-17-4-2-3-5-18(17)21(28)24-19/h2-9,11,13,19H,10,12H2,1H3,(H,24,28)
• InChIKey: JBOOVRLMVJBTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.244941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1669242
• LogD (pH = 7.4): 2.1669552
• Log P: 2.1669557
• Molar Refractivity: 103.8482 cm^3
• Polarizability: 39.176662 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.1
• LOG S: -2.9
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5