2-{5-[2-(ethylamino)pyrimidin-5-yl]-3-(4-fluorophenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 315272
• Molecular Formular: C17H17FN6O3
• Molecular Mass: 372.3536832
• Monoisotopic Mass: 372.13461665
• SMILES: n1(c(nc(n1)COc1ccc(F)cc1)c1cnc(nc1)NCC)CC(=O)O
• Canonical SMILES: CCNc1ncc(cn1)c1nc(nn1CC(=O)O)COc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN6O3/c1-2-19-17-20-7-11(8-21-17)16-22-14(23-24(16)9-15(25)26)10-27-13-5-3-12(18)4-6-13/h3-8H,2,9-10H2,1H3,(H,25,26)(H,19,20,21)
• InChIKey: DQXVNYYDKYWDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(ethylamino)pyrimidin-5-yl]-3-(4-fluorophenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[2-(ethylamino)pyrimidin-5-yl]-3-(4-fluorophenoxymethyl)-1,2,4-triazol-1-yl}acetic acid
• Synonyms: {5-[2-(ethylamino)pyrimidin-5-yl]-3-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0876124
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.525796
• LogD (pH = 7.4): -1.5724844
• Log P: 1.5675805
• Molar Refractivity: 117.6773 cm^3
• Polarizability: 35.642925 Å^3
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.74
• LOG S: -3.01
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 8