5-acetyl-3-{1-ethyl-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 439826
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c2nc(nn2CC)Cc2c(OC)cccc2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)c1cc(C(=O)C)c([nH]c1=O)C)CC
• InChI: InChI=1S/C20H22N4O3/c1-5-24-19(16-11-15(13(3)25)12(2)21-20(16)26)22-18(23-24)10-14-8-6-7-9-17(14)27-4/h6-9,11H,5,10H2,1-4H3,(H,21,26)
• InChIKey: BUROGUCCFONKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-{1-ethyl-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-{2-ethyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-[1-ethyl-3-(2-methoxybenzyl)-1H-1,2,4-triazol-5-yl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.743537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.554895
• LogD (pH = 7.4): 2.554718
• Log P: 2.5548978
• 摩尔折射率: 115.9796 cm^3
• 极化性: 38.616432 Å^3
• 极化表面积: 86.11 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.17
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6