4-[5-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase ID: 466990
• Molecular Formular: C16H13F3N6O2
• Molecular Mass: 378.3086296
• Monoisotopic Mass: 378.10520835
• SMILES: c1(nc(nn1CC(F)(F)F)c1ccc(C(=O)N)cc1)c1c(=O)[nH]c(nc1)C
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)c1cnc([nH]c1=O)C)CC(F)(F)F
• InChI: InChI=1S/C16H13F3N6O2/c1-8-21-6-11(15(27)22-8)14-23-13(24-25(14)7-16(17,18)19)10-4-2-9(3-5-10)12(20)26/h2-6H,7H2,1H3,(H2,20,26)(H,21,22,27)
• InChIKey: UZCYCDCSZABBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC Traditional name: 4-[5-(2-methyl-4-oxo-3H-pyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]benzamide
• Synonyms: 4-[5-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.315645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7618879
• LogD (pH = 7.4): 1.7172387
• Log P: 1.762495
• Molar Refractivity: 111.2961 cm^3
• Polarizability: 32.647324 Å^3
• Polar Surface Area: 115.26 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: 1.42
• LOG S: -3.17
• Polar Surface Area: 119.55 Å^2
• Rotatable Bonds: 5