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

• ChemBase ID: 532960
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1c(n2nccc2)cccc1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C20H18N4O2/c25-19(12-17-15-7-2-3-8-16(15)20(26)23-17)21-13-14-6-1-4-9-18(14)24-11-5-10-22-24/h1-11,17H,12-13H2,(H,21,25)(H,23,26)
• InChIKey: ZYKQHQYIBDVYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.204922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8005208
• LogD (pH = 7.4): 1.8005769
• Log P: 1.8005776
• Molar Refractivity: 98.7351 cm^3
• Polarizability: 37.66789 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -3.42