1-ethyl-4-[1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 651606
• 分子式: C15H13FN4O
• 平均质量: 284.2883232
• 单一同位素质量: 284.10733928
• SMILES: c1(n(ncn1)c1ccc(cc1)F)c1cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)c1ncnn1c1ccc(cc1)F
• InChI: InChI=1S/C15H13FN4O/c1-2-19-8-7-11(9-14(19)21)15-17-10-18-20(15)13-5-3-12(16)4-6-13/h3-10H,2H2,1H3
• InChIKey: ZCVDLWQYKYBRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-one
• 别名: 1-ethyl-4-[1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.03279
• LogD (pH = 7.4): 2.0327902
• Log P: 2.0327902
• 摩尔折射率: 79.297 cm^3
• 极化性: 29.147532 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.01
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3