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

• ChemBase ID: 497555
• Molecular Formular: C17H16N6OS
• Molecular Mass: 352.41354
• Monoisotopic Mass: 352.11063016
• SMILES: n1(ncc2c1ccc(c1sccc1)c2)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc2c1ccc(c2)c1cccs1
• InChI: InChI=1S/C17H16N6OS/c1-2-23-19-10-16(21-23)20-17(24)11-22-14-6-5-12(8-13(14)9-18-22)15-4-3-7-25-15/h3-10H,2,11H2,1H3,(H,20,21,24)
• InChIKey: KFRCEUHUVRFAMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8264885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.460055
• LogD (pH = 7.4): 2.459913
• Log P: 2.4600677
• Molar Refractivity: 120.5712 cm^3
• Polarizability: 38.236427 Å^3
• Polar Surface Area: 77.63 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: 3.1
• LOG S: -4.42
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5