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

• ChemBase ID: 470643
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1(c(nc(n1)CC(C)C)CC1NC(=O)c2c1cccc2)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CC1NC(=O)c2c1cccc2)c1ccccn1)C
• InChI: InChI=1S/C20H21N5O/c1-13(2)11-17-23-19(25(24-17)18-9-5-6-10-21-18)12-16-14-7-3-4-8-15(14)20(26)22-16/h3-10,13,16H,11-12H2,1-2H3,(H,22,26)
• InChIKey: ZBAGDSBPRCHQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.5210447
• Molar Refractivity: 100.9902 cm^3
• Polarizability: 37.61702 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.331589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5209973
• LogD (pH = 7.4): 3.5210443

供应商提供(Chembridge)

• Log P: 2.58
• LOG S: -3.94
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1