2-[4-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-1H-pyrazol-1-yl]-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 848671
• Molecular Formular: C16H14F2N6O3
• Molecular Mass: 376.3175664
• Monoisotopic Mass: 376.10954478
• SMILES: n1c(cnn1CC)NC(=O)Cn1ncc(c1)c1cc2OC(Oc2cc1)(F)F
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc(c1)c1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C16H14F2N6O3/c1-2-24-20-7-14(22-24)21-15(25)9-23-8-11(6-19-23)10-3-4-12-13(5-10)27-16(17,18)26-12/h3-8H,2,9H2,1H3,(H,21,22,25)
• InChIKey: VWTGQRRGSSNUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826774
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6799717
• LogD (pH = 7.4): 2.6798646
• Log P: 2.6800199
• Molar Refractivity: 111.1904 cm^3
• Polarizability: 34.151234 Å^3
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.44
• LOG S: -4.88
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 5