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

• ChemBase ID: 848914
• Molecular Formular: C19H17ClN6O
• Molecular Mass: 380.83088
• Monoisotopic Mass: 380.11523687
• SMILES: n1(ncc2c1ccc(c2)c1c(Cl)cccc1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc2c1ccc(c2)c1ccccc1Cl
• InChI: InChI=1S/C19H17ClN6O/c1-2-26-22-11-18(24-26)23-19(27)12-25-17-8-7-13(9-14(17)10-21-25)15-5-3-4-6-16(15)20/h3-11H,2,12H2,1H3,(H,23,24,27)
• InChIKey: JIXREBRKPJCHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8264885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2869515
• LogD (pH = 7.4): 3.2868097
• Log P: 3.2869644
• Molar Refractivity: 128.4861 cm^3
• Polarizability: 41.45058 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: 3.71
• LOG S: -5.14
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5