2-[5-(2-ethylpyridin-4-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 618714
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: n1(c(nc(n1)CC(=O)N)c1cc(ncc1)CC)c1cc(F)ccc1
• Canonical SMILES: CCc1nccc(c1)c1nc(nn1c1cccc(c1)F)CC(=O)N
• InChI: InChI=1S/C17H16FN5O/c1-2-13-8-11(6-7-20-13)17-21-16(10-15(19)24)22-23(17)14-5-3-4-12(18)9-14/h3-9H,2,10H2,1H3,(H2,19,24)
• InChIKey: ANPYGZYIURSRJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0468645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6666818
• LogD (pH = 7.4): 2.6911995
• Log P: 2.691522
• 摩尔折射率: 98.764 cm^3
• 极化性: 34.04774 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.7
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 5