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

• ChemBase ID: 827417
• Molecular Formular: C16H17ClN6O
• Molecular Mass: 344.79878
• Monoisotopic Mass: 344.11523687
• SMILES: c1(n(nc(n1)CC(=O)N)c1c(Cl)cccc1)C(n1ncc(c1)C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C(n1ncc(c1)C)C)c1ccccc1Cl
• InChI: InChI=1S/C16H17ClN6O/c1-10-8-19-22(9-10)11(2)16-20-15(7-14(18)24)21-23(16)13-6-4-3-5-12(13)17/h3-6,8-9,11H,7H2,1-2H3,(H2,18,24)
• InChIKey: RUQGYJLSGQASOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7006085
• LogD (pH = 7.4): 2.7007208
• Log P: 2.7007222
• Molar Refractivity: 103.5674 cm^3
• Polarizability: 35.086254 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: 2.01
• LOG S: -3.43
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 5