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

• ChemBase编号: 631167
• 分子式: C18H19FN6O2
• 平均质量: 370.3808632
• 单一同位素质量: 370.1553521
• SMILES: n1(c(nc(n1)CC(=O)N)CCc1c(nc(nc1C)O)C)c1c(F)cccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCc1c(C)nc(nc1C)O)c1ccccc1F
• InChI: InChI=1S/C18H19FN6O2/c1-10-12(11(2)22-18(27)21-10)7-8-17-23-16(9-15(20)26)24-25(17)14-6-4-3-5-13(14)19/h3-6H,7-9H2,1-2H3,(H2,20,26)(H,21,22,27)
• InChIKey: YCDQIEKINJVSPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.23395
• LogD (pH = 7.4): 2.2340434
• Log P: 2.2340446
• 摩尔折射率: 98.1387 cm^3
• 极化性: 36.616524 Å^3
• 极化表面积: 119.81 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: 6
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.96
• 极化表面积: 119.81 Å^2
• 可自由旋转的化学键: 6