1-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]azepan-2-one

• ChemBase ID: 763952
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: n1c([nH]nc1Cc1ccccc1)CN1C(=O)CCCCC1
• Canonical SMILES: O=C1CCCCCN1Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H20N4O/c21-16-9-5-2-6-10-20(16)12-15-17-14(18-19-15)11-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,17,18,19)
• InChIKey: NOZXBUBIIPPKSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]azepan-2-one
• IUPAC Traditional name: 1-[(5-benzyl-2H-1,2,4-triazol-3-yl)methyl]azepan-2-one
• Synonyms: 1-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.968363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3884792
• LogD (pH = 7.4): 2.3774107
• Log P: 2.388659
• Molar Refractivity: 82.504 cm^3
• Polarizability: 30.975986 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -2.62
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4