2-[1-benzyl-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 545539
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: c1(n(nc(n1)CC(=O)N)Cc1ccccc1)c1cn(nc1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cnn(c1)C)Cc1ccccc1
• InChI: InChI=1S/C15H16N6O/c1-20-10-12(8-17-20)15-18-14(7-13(16)22)19-21(15)9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H2,16,22)
• InChIKey: CYTBTFDMSMYQHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-benzyl-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-benzyl-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-benzyl-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.79994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3455813
• LogD (pH = 7.4): 1.345612
• Log P: 1.3456124
• Molar Refractivity: 115.5438 cm^3
• Polarizability: 31.349989 Å^3
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -1.93
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 5