3-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 628895
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: n1(c(nc(n1)C(C)C)CC1NC(=O)c2c1cccc2)c1ncccc1
• Canonical SMILES: CC(c1nn(c(n1)CC1NC(=O)c2c1cccc2)c1ccccn1)C
• InChI: InChI=1S/C19H19N5O/c1-12(2)18-22-17(24(23-18)16-9-5-6-10-20-16)11-15-13-7-3-4-8-14(13)19(25)21-15/h3-10,12,15H,11H2,1-2H3,(H,21,25)
• InChIKey: BKPXHMVWXMILKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-[(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.331223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3294911
• LogD (pH = 7.4): 3.3295357
• Log P: 3.3295362
• Molar Refractivity: 96.4151 cm^3
• Polarizability: 35.77652 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.77
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4