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

• ChemBase编号: 545306
• 分子式: C17H20Cl2N4O
• 平均质量: 367.2729
• 单一同位素质量: 366.10141664
• SMILES: c1(nc(nn1CC)Cc1c(Cl)cccc1Cl)C(N1C(=O)CCC1)C
• Canonical SMILES: CCn1nc(nc1C(N1CCCC1=O)C)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H20Cl2N4O/c1-3-23-17(11(2)22-9-5-8-16(22)24)20-15(21-23)10-12-13(18)6-4-7-14(12)19/h4,6-7,11H,3,5,8-10H2,1-2H3
• InChIKey: DYWMOEBEAVFFQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5864036
• LogD (pH = 7.4): 3.5864234
• Log P: 3.5864236
• 摩尔折射率: 107.3701 cm^3
• 极化性: 36.53407 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5