N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 763458
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1nnn(c1)c1ccccc1)CO
• InChI: InChI=1S/C14H18N4O2S/c1-21-8-7-11(10-19)15-14(20)13-9-18(17-16-13)12-5-3-2-4-6-12/h2-6,9,11,19H,7-8,10H2,1H3,(H,15,20)/t11-/m0/s1
• InChIKey: AMEWMBANVYOCME-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.72263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5162562
• LogD (pH = 7.4): 1.5162382
• Log P: 1.5162566
• Molar Refractivity: 84.1796 cm^3
• Polarizability: 32.266346 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -2.42
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7