1-[(4-fluorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 634032
• Molecular Formular: C18H17FN4O2
• Molecular Mass: 340.3515832
• Monoisotopic Mass: 340.13355402
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O2/c19-15-8-6-13(7-9-15)10-23-11-16(21-22-23)18(25)20-17(12-24)14-4-2-1-3-5-14/h1-9,11,17,24H,10,12H2,(H,20,25)/t17-/m0/s1
• InChIKey: DFSJVILDPCMFJS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-fluorobenzyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.780005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4417095
• LogD (pH = 7.4): 2.441694
• Log P: 2.44171
• Molar Refractivity: 102.3256 cm^3
• Polarizability: 34.05024 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -3.09
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6