1-(2-aminoethyl)-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 675125
• Molecular Formular: C14H13F2N7O2
• Molecular Mass: 349.2955264
• Monoisotopic Mass: 349.10987913
• SMILES: c1(nc(no1)CNC(=O)c1nnn(c1)CCN)c1c(F)cccc1F
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C14H13F2N7O2/c15-8-2-1-3-9(16)12(8)14-19-11(21-25-14)6-18-13(24)10-7-23(5-4-17)22-20-10/h1-3,7H,4-6,17H2,(H,18,24)
• InChIKey: RVSQNILHXQBFGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.337105
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3876505
• LogD (pH = 7.4): -1.416501
• Log P: 0.60289466
• Molar Refractivity: 105.1451 cm^3
• Polarizability: 30.680447 Å^3
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.14
• LOG S: -2.08
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 6