2,2,2-trifluoro-N-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylformamido}ethyl)acetamide

• ChemBase ID: 622177
• Molecular Formular: C10H9F3N6O2
• Molecular Mass: 302.2126696
• Monoisotopic Mass: 302.07390822
• SMILES: n1c(nn2c1nccc2)C(=O)NCCNC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NCCNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C10H9F3N6O2/c11-10(12,13)8(21)15-4-3-14-7(20)6-17-9-16-2-1-5-19(9)18-6/h1-2,5H,3-4H2,(H,14,20)(H,15,21)
• InChIKey: WHXYLDWCSZRENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylformamido}ethyl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylformamido}ethyl)acetamide
• Synonyms: N-{2-[(2,2,2-trifluoroacetyl)amino]ethyl}[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6607456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.04178795
• LogD (pH = 7.4): -0.74457234
• Log P: 0.24474517
• Molar Refractivity: 75.6447 cm^3
• Polarizability: 22.755184 Å^3
• Polar Surface Area: 101.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.75
• LOG S: -2.07
• Polar Surface Area: 101.28 Å^2
• Rotatable Bonds: 4