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

• ChemBase ID: 500050
• Molecular Formular: C19H17FN6O
• Molecular Mass: 364.3762832
• Monoisotopic Mass: 364.14478741
• SMILES: n1(nc(c2c1cccc2)c1ccc(cc1)F)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1nc(c2c1cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C19H17FN6O/c1-2-26-21-11-17(23-26)22-18(27)12-25-16-6-4-3-5-15(16)19(24-25)13-7-9-14(20)10-8-13/h3-11H,2,12H2,1H3,(H,22,23,27)
• InChIKey: PLVSLIMAUUXFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2114565
• LogD (pH = 7.4): 3.2113173
• Log P: 3.211472
• Molar Refractivity: 123.5257 cm^3
• Polarizability: 39.23147 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: 3.64
• LOG S: -4.97
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5