(2R)-2-amino-2-phenyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase ID: 419266
• Molecular Formular: C12H15N5OS
• Molecular Mass: 277.3454
• Monoisotopic Mass: 277.09973113
• SMILES: n1[nH]c(cn1)SCCNC(=O)[C@@H](c1ccccc1)N
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)NCCSc1cnn[nH]1
• InChI: InChI=1S/C12H15N5OS/c13-11(9-4-2-1-3-5-9)12(18)14-6-7-19-10-8-15-17-16-10/h1-5,8,11H,6-7,13H2,(H,14,18)(H,15,16,17)/t11-/m1/s1
• InChIKey: HDJFGDYCYLYGQT-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-2-phenyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: (2R)-2-amino-2-phenyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• Synonyms: (2R)-2-amino-2-phenyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3416886
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.77633
• LogD (pH = 7.4): -0.31520543
• Log P: -0.32773113
• Molar Refractivity: 75.429 cm^3
• Polarizability: 29.018305 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.47
• LOG S: -1.62
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6