3-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-1-ethyl-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 355355
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c2n(ncn2)C2CCCCC2)c(=O)n(c(cc1C)C)CC
• Canonical SMILES: CCn1c(C)cc(c(c1=O)c1ncnn1C1CCCCC1)C
• InChI: InChI=1S/C17H24N4O/c1-4-20-13(3)10-12(2)15(17(20)22)16-18-11-19-21(16)14-8-6-5-7-9-14/h10-11,14H,4-9H2,1-3H3
• InChIKey: DHXDIISGJHGOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-1-ethyl-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(2-cyclohexyl-1,2,4-triazol-3-yl)-1-ethyl-4,6-dimethylpyridin-2-one
• 别名: 3-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-1-ethyl-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6290233
• LogD (pH = 7.4): 2.6290236
• Log P: 2.6290236
• 摩尔折射率: 100.8127 cm^3
• 极化性: 33.137497 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 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: -3.98
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3