2-(5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]methyl}-1-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 733150
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1(c(nc(n1)CC(=O)N)COc1c(nc(cc1)C)CC)c1cc(F)ccc1
• Canonical SMILES: CCc1nc(C)ccc1OCc1nc(nn1c1cccc(c1)F)CC(=O)N
• InChI: InChI=1S/C19H20FN5O2/c1-3-15-16(8-7-12(2)22-15)27-11-19-23-18(10-17(21)26)24-25(19)14-6-4-5-13(20)9-14/h4-9H,3,10-11H2,1-2H3,(H2,21,26)
• InChIKey: PJAZYIBPXDHNMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.664688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.915442
• LogD (pH = 7.4): 2.5194774
• Log P: 2.5370495
• 摩尔折射率: 98.6567 cm^3
• 极化性: 37.68217 Å^3
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.1
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 7