1-{2-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one

• ChemBase ID: 576997
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c1(nc(n(n1)Cc1ccccc1)CCN1C(=O)CCCC1)Cn1ncnc1
• Canonical SMILES: O=C1CCCCN1CCc1nc(nn1Cc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C19H23N7O/c27-19-8-4-5-10-24(19)11-9-18-22-17(13-25-15-20-14-21-25)23-26(18)12-16-6-2-1-3-7-16/h1-3,6-7,14-15H,4-5,8-13H2
• InChIKey: HPTMHPJRNVXAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl}piperidin-2-one
• Synonyms: 1-{2-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.385346
• LogD (pH = 7.4): 1.3855742
• Log P: 1.3855772
• Molar Refractivity: 125.2855 cm^3
• Polarizability: 38.27755 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.74
• LOG S: -2.5
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 7