2-(2,3-dihydro-1H-isoindol-2-yl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase ID: 834576
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)CN1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CN1Cc2c(C1)cccc2)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H15N5O2/c19-12(14-5-11-15-13(20)17-16-11)8-18-6-9-3-1-2-4-10(9)7-18/h1-4H,5-8H2,(H,14,19)(H2,15,16,17,20)
• InChIKey: YIVDEBGQCJCDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-isoindol-2-yl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1,3-dihydroisoindol-2-yl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide
• Synonyms: 2-(1,3-dihydro-2H-isoindol-2-yl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.416592
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.09982
• LogD (pH = 7.4): -0.36312303
• Log P: -0.29794276
• Molar Refractivity: 72.5653 cm^3
• Polarizability: 27.600264 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.27
• LOG S: -2.27
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 4