2-[5-(4,6-dimethylpyridin-3-yl)-1-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 686362
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: c1(n(nc(n1)CC(=O)N)c1ccc(cc1)F)c1c(cc(nc1)C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cnc(cc1C)C)c1ccc(cc1)F
• InChI: InChI=1S/C17H16FN5O/c1-10-7-11(2)20-9-14(10)17-21-16(8-15(19)24)22-23(17)13-5-3-12(18)4-6-13/h3-7,9H,8H2,1-2H3,(H2,19,24)
• InChIKey: HBIWSXSILYOLCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4,6-dimethylpyridin-3-yl)-1-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(4,6-dimethylpyridin-3-yl)-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(4,6-dimethylpyridin-3-yl)-1-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.045301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1907084
• LogD (pH = 7.4): 2.5353281
• Log P: 2.5423589
• 摩尔折射率: 99.1783 cm^3
• 极化性: 33.969215 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: 2.61
• LOG S: -3.8
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 4