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

• ChemBase编号: 422661
• 分子式: C16H18Cl2N4O
• 平均质量: 353.24632
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2,6-dichlorophenyl)methyl]-1-ethyl-1H-1,2,4-triazol-5-yl}piperidin-2-one
• IUPAC传统名: 5-{5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl}piperidin-2-one
• 别名: 5-[3-(2,6-dichlorobenzyl)-1-ethyl-1H-1,2,4-triazol-5-yl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.7736435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1309876
• LogD (pH = 7.4): 3.1310267
• Log P: 3.131029
• 摩尔折射率: 102.5818 cm^3
• 极化性: 34.704315 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.24
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4