2-[1-(2-fluorophenyl)-5-[2-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 631167
• Molecular Formular: C18H19FN6O2
• Molecular Mass: 370.3808632
• Monoisotopic Mass: 370.1553521
• SMILES: n1(c(nc(n1)CC(=O)N)CCc1c(nc(nc1C)O)C)c1c(F)cccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCc1c(C)nc(nc1C)O)c1ccccc1F
• InChI: InChI=1S/C18H19FN6O2/c1-10-12(11(2)22-18(27)21-10)7-8-17-23-16(9-15(20)26)24-25(17)14-6-4-3-5-13(14)19/h3-6H,7-9H2,1-2H3,(H2,20,26)(H,21,22,27)
• InChIKey: YCDQIEKINJVSPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-fluorophenyl)-5-[2-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2-fluorophenyl)-5-[2-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-{1-(2-fluorophenyl)-5-[2-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134224
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.23395
• LogD (pH = 7.4): 2.2340434
• Log P: 2.2340446
• Molar Refractivity: 98.1387 cm^3
• Polarizability: 36.616524 Å^3
• Polar Surface Area: 119.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.29
• LOG S: -2.96
• Polar Surface Area: 119.81 Å^2
• Rotatable Bonds: 6