5-{3-[(2,6-dichlorophenyl)methyl]-1-ethyl-1H-1,2,4-triazol-5-yl}piperidin-2-one

• ChemBase ID: 422661
• Molecular Formular: C16H18Cl2N4O
• Molecular Mass: 353.24632
• Monoisotopic Mass: 352.08576658
• SMILES: c1(nc(nn1CC)Cc1c(Cl)cccc1Cl)C1CNC(=O)CC1
• Canonical SMILES: CCn1nc(nc1C1CCC(=O)NC1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H18Cl2N4O/c1-2-22-16(10-6-7-15(23)19-9-10)20-14(21-22)8-11-12(17)4-3-5-13(11)18/h3-5,10H,2,6-9H2,1H3,(H,19,23)
• InChIKey: KPUKRSXYUXXNBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(2,6-dichlorophenyl)methyl]-1-ethyl-1H-1,2,4-triazol-5-yl}piperidin-2-one
• IUPAC Traditional name: 5-{5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl}piperidin-2-one
• Synonyms: 5-[3-(2,6-dichlorobenzyl)-1-ethyl-1H-1,2,4-triazol-5-yl]piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7736435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1309876
• LogD (pH = 7.4): 3.1310267
• Log P: 3.131029
• Molar Refractivity: 102.5818 cm^3
• Polarizability: 34.704315 Å^3
• Polar Surface Area: 59.81 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: 1.71
• LOG S: -3.24
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4