N-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)propyl]acetamide

• ChemBase ID: 732625
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1c(n[nH]c1CCCNC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)NCCCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C14H18N4O/c1-11(19)15-9-5-8-13-16-14(18-17-13)10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,15,19)(H,16,17,18)
• InChIKey: ZBHPYVKIAOJOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)propyl]acetamide
• IUPAC Traditional name: N-[3-(5-benzyl-2H-1,2,4-triazol-3-yl)propyl]acetamide
• Synonyms: N-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.359273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5959593
• LogD (pH = 7.4): 1.5527045
• Log P: 1.5966233
• Molar Refractivity: 74.9644 cm^3
• Polarizability: 28.022984 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.58
• LOG S: -1.58
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6