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

• ChemBase编号: 580009
• 分子式: C17H15F2N5O
• 平均质量: 343.3307064
• 单一同位素质量: 343.12446657
• SMILES: n1(c(nc(n1)CC(=O)N)CCc1ccncc1)c1c(cc(cc1)F)F
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCc1ccncc1)c1ccc(cc1F)F
• InChI: InChI=1S/C17H15F2N5O/c18-12-2-3-14(13(19)9-12)24-17(22-16(23-24)10-15(20)25)4-1-11-5-7-21-8-6-11/h2-3,5-9H,1,4,10H2,(H2,20,25)
• InChIKey: AWJGNCDCZLSBAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.319751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0839336
• LogD (pH = 7.4): 2.3661392
• Log P: 2.3718119
• 摩尔折射率: 88.424 cm^3
• 极化性: 33.036552 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.56
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6