1-benzyl-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 842160
• Molecular Formular: C17H15N5O
• Molecular Mass: 305.3339
• Monoisotopic Mass: 305.12766013
• SMILES: c1([nH]c(=O)n(n1)Cc1ccccc1)c1c2c(n(cc2)C)ncc1
• Canonical SMILES: Cn1ccc2c1nccc2c1nn(c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C17H15N5O/c1-21-10-8-14-13(7-9-18-16(14)21)15-19-17(23)22(20-15)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20,23)
• InChIKey: ZYDFWZKSYTUZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-benzyl-5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-4H-1,2,4-triazol-3-one
• Synonyms: 2-benzyl-5-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.332884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7136204
• LogD (pH = 7.4): 2.6705396
• Log P: 2.7146928
• Molar Refractivity: 87.1243 cm^3
• Polarizability: 33.18368 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.12
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 3