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

• ChemBase ID: 564066
• Molecular Formular: C19H16F2N6O
• Molecular Mass: 382.3667464
• Monoisotopic Mass: 382.1353656
• SMILES: n1n(c2c(c1c1c(ccc(c1)F)F)cccc2)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1nc(c2c1cccc2)c1cc(F)ccc1F
• InChI: InChI=1S/C19H16F2N6O/c1-2-27-22-10-17(24-27)23-18(28)11-26-16-6-4-3-5-13(16)19(25-26)14-9-12(20)7-8-15(14)21/h3-10H,2,11H2,1H3,(H,23,24,28)
• InChIKey: DLRBHWDDNNCUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3541682
• LogD (pH = 7.4): 3.3540194
• Log P: 3.354174
• Molar Refractivity: 123.7421 cm^3
• Polarizability: 38.91779 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: 3.79
• LOG S: -5.22
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5