N-(4-{1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase ID: 417787
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1n(cc(n1)c1ccc(NC(=O)C)cc1)[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](n1nnc(c1)c1ccc(cc1)NC(=O)C)CC(C)C
• InChI: InChI=1S/C16H22N4O2/c1-11(2)8-15(10-21)20-9-16(18-19-20)13-4-6-14(7-5-13)17-12(3)22/h4-7,9,11,15,21H,8,10H2,1-3H3,(H,17,22)/t15-/m0/s1
• InChIKey: PYRIDGQXHGNRAO-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1,2,3-triazol-4-yl}phenyl)acetamide
• Synonyms: N-(4-{1-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870909
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2715983
• LogD (pH = 7.4): 2.271599
• Log P: 2.2715993
• Molar Refractivity: 97.3303 cm^3
• Polarizability: 33.67667 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: 1.67
• LOG S: -2.83
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6