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

• ChemBase ID: 497550
• Molecular Formular: C19H16F2N6O
• Molecular Mass: 382.3667464
• Monoisotopic Mass: 382.1353656
• SMILES: n1(ncc2c1ccc(c1c(cc(cc1)F)F)c2)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc2c1ccc(c2)c1ccc(cc1F)F
• InChI: InChI=1S/C19H16F2N6O/c1-2-27-23-10-18(25-27)24-19(28)11-26-17-6-3-12(7-13(17)9-22-26)15-5-4-14(20)8-16(15)21/h3-10H,2,11H2,1H3,(H,24,25,28)
• InChIKey: XWAUAVHAQPBXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2,4-difluorophenyl)-1H-indazol-1-yl]-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[5-(2,4-difluorophenyl)indazol-1-yl]-N-(2-ethyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[5-(2,4-difluorophenyl)-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): 2.9683108
• LogD (pH = 7.4): 2.968169
• Log P: 2.9683237
• Molar Refractivity: 124.1141 cm^3
• Polarizability: 38.906548 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: 3.53
• LOG S: -5.0
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5