N-[(1R)-1-[1-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]propyl]acetamide

• ChemBase ID: 606837
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(n(ncn1)c1ccc(C(C)(C)C)cc1)[C@H](NC(=O)C)CC
• Canonical SMILES: CC[C@H](c1ncnn1c1ccc(cc1)C(C)(C)C)NC(=O)C
• InChI: InChI=1S/C17H24N4O/c1-6-15(20-12(2)22)16-18-11-19-21(16)14-9-7-13(8-10-14)17(3,4)5/h7-11,15H,6H2,1-5H3,(H,20,22)/t15-/m1/s1
• InChIKey: MDMUSUZDCDUQTQ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R)-1-[1-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]propyl]acetamide
• IUPAC Traditional name: N-[(1R)-1-[2-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
• Synonyms: N-{(1R)-1-[1-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]propyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.296272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0266535
• LogD (pH = 7.4): 3.0266683
• Log P: 3.026669
• Molar Refractivity: 88.5218 cm^3
• Polarizability: 34.22249 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -3.97
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5