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

• ChemBase ID: 379301
• Molecular Formular: C13H14N6O2
• Molecular Mass: 286.28926
• Monoisotopic Mass: 286.11782372
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)Cn1ncc2c1cccc2)C
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C13H14N6O2/c1-8(12-16-13(21)18-17-12)15-11(20)7-19-10-5-3-2-4-9(10)6-14-19/h2-6,8H,7H2,1H3,(H,15,20)(H2,16,17,18,21)
• InChIKey: FXTGNDZHBAUQKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.382606
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.024398312
• LogD (pH = 7.4): -0.014682622
• Log P: 0.024935363
• Molar Refractivity: 85.193 cm^3
• Polarizability: 29.261435 Å^3
• Polar Surface Area: 100.41 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: -0.44
• LOG S: -2.22
• Polar Surface Area: 108.46 Å^2
• Rotatable Bonds: 4