3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 512909
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: n1c(n[nH]c1CC1NC(=O)c2c1cccc2)C1CC1
• Canonical SMILES: O=C1NC(c2c1cccc2)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H14N4O/c19-14-10-4-2-1-3-9(10)11(15-14)7-12-16-13(18-17-12)8-5-6-8/h1-4,8,11H,5-7H2,(H,15,19)(H,16,17,18)
• InChIKey: BLQWBSOSGSYPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.625538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7789339
• LogD (pH = 7.4): 1.7549583
• Log P: 1.7793312
• Molar Refractivity: 71.782 cm^3
• Polarizability: 26.359133 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.38
• LOG S: -2.04
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3