4-[5-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase ID: 550193
• Molecular Formular: C14H15F3N4O2
• Molecular Mass: 328.2897096
• Monoisotopic Mass: 328.1147104
• SMILES: n1c(nn(c1CCOC)CC(F)(F)F)c1ccc(C(=O)N)cc1
• Canonical SMILES: COCCc1nc(nn1CC(F)(F)F)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C14H15F3N4O2/c1-23-7-6-11-19-13(20-21(11)8-14(15,16)17)10-4-2-9(3-5-10)12(18)22/h2-5H,6-8H2,1H3,(H2,18,22)
• InChIKey: GRNXFEDNEYBREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC Traditional name: 4-[5-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]benzamide
• Synonyms: 4-[5-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9225448
• LogD (pH = 7.4): 1.9225918
• Log P: 1.9225925
• Molar Refractivity: 99.6686 cm^3
• Polarizability: 28.50081 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.39
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 7