6-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 335357
• Molecular Formular: C16H13N5O
• Molecular Mass: 291.30732
• Monoisotopic Mass: 291.11201006
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C1N(Cc2c1cccn2)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C16H13N5O/c22-16-12-7-4-8-17-13(12)9-21(16)10-14-18-15(20-19-14)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,18,19,20)
• InChIKey: AMTAKPZBHHZVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8150918
• LogD (pH = 7.4): 1.729436
• Log P: 1.8169131
• Molar Refractivity: 93.0175 cm^3
• Polarizability: 31.005377 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.036261

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.4
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3