1-{3-[1-(5-chloro-2-methoxyphenyl)-3-ethyl-1H-1,2,4-triazol-5-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 522388
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: n1(c(nc(n1)CC)CCCN1C(=O)CCC1)c1cc(ccc1OC)Cl
• Canonical SMILES: CCc1nn(c(n1)CCCN1CCCC1=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C18H23ClN4O2/c1-3-16-20-17(6-4-10-22-11-5-7-18(22)24)23(21-16)14-12-13(19)8-9-15(14)25-2/h8-9,12H,3-7,10-11H2,1-2H3
• InChIKey: JQJUDLNCQDQBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(5-chloro-2-methoxyphenyl)-3-ethyl-1H-1,2,4-triazol-5-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[2-(5-chloro-2-methoxyphenyl)-5-ethyl-1,2,4-triazol-3-yl]propyl}pyrrolidin-2-one
• 别名: 1-{3-[1-(5-chloro-2-methoxyphenyl)-3-ethyl-1H-1,2,4-triazol-5-yl]propyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.911352
• LogD (pH = 7.4): 2.9113796
• Log P: 2.9113798
• 摩尔折射率: 98.6037 cm^3
• 极化性: 37.895542 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7