2-[1-(3,4-difluorophenyl)-5-(3,5-difluoropyridin-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 775879
• 分子式: C15H9F4N5O
• 平均质量: 351.2584728
• 单一同位素质量: 351.07432281
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc(c(cc1)F)F)c1ncc(cc1F)F
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1ccc(c(c1)F)F)c1ncc(cc1F)F
• InChI: InChI=1S/C15H9F4N5O/c16-7-3-11(19)14(21-6-7)15-22-13(5-12(20)25)23-24(15)8-1-2-9(17)10(18)4-8/h1-4,6H,5H2,(H2,20,25)
• InChIKey: RLYDLUAZACSBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,4-difluorophenyl)-5-(3,5-difluoropyridin-2-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(3,4-difluorophenyl)-5-(3,5-difluoropyridin-2-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(3,4-difluorophenyl)-5-(3,5-difluoropyridin-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.203201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6698494
• LogD (pH = 7.4): 2.669849
• Log P: 2.6698494
• 摩尔折射率: 89.8228 cm^3
• 极化性: 29.766832 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.05
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 4