(2S)-2-[4-(3-cyanophenyl)-1H-1,2,3-triazol-1-yl]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 498645
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: n1(nnc(c1)c1cc(C#N)ccc1)[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@H](n1nnc(c1)c1cccc(c1)C#N)C(=O)O
• InChI: InChI=1S/C14H14N4O2S/c1-21-6-5-13(14(19)20)18-9-12(16-17-18)11-4-2-3-10(7-11)8-15/h2-4,7,9,13H,5-6H2,1H3,(H,19,20)/t13-/m0/s1
• InChIKey: LIFXCHVXIOTMOA-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[4-(3-cyanophenyl)-1H-1,2,3-triazol-1-yl]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[4-(3-cyanophenyl)-1,2,3-triazol-1-yl]-4-(methylsulfanyl)butanoic acid
• Synonyms: (2S)-2-[4-(3-cyanophenyl)-1H-1,2,3-triazol-1-yl]-4-(methylthio)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4211938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.54017115
• LogD (pH = 7.4): -0.78991324
• Log P: 2.6075778
• Molar Refractivity: 91.4714 cm^3
• Polarizability: 31.824137 Å^3
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -3.39
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 6