N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[4-(1,3-thiazol-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 437405
• Molecular Formular: C12H13N7OS
• Molecular Mass: 303.34292
• Monoisotopic Mass: 303.09022907
• SMILES: c1(c2nccs2)cn(nc1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc(c1)c1nccs1
• InChI: InChI=1S/C12H13N7OS/c1-2-19-15-6-10(17-19)16-11(20)8-18-7-9(5-14-18)12-13-3-4-21-12/h3-7H,2,8H2,1H3,(H,16,17,20)
• InChIKey: QWZZFFBYXAMIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[4-(1,3-thiazol-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2-ethyl-1,2,3-triazol-4-yl)-2-[4-(1,3-thiazol-2-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[4-(1,3-thiazol-2-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7001484
• LogD (pH = 7.4): 0.7002222
• Log P: 0.70037955
• Molar Refractivity: 112.5274 cm^3
• Polarizability: 29.287012 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -1.92
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5