3-[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 419514
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(n(nc(n1)C)c1c(OC)cccc1)c1c(=O)n(ccc1)C
• Canonical SMILES: COc1ccccc1n1nc(nc1c1cccn(c1=O)C)C
• InChI: InChI=1S/C16H16N4O2/c1-11-17-15(12-7-6-10-19(2)16(12)21)20(18-11)13-8-4-5-9-14(13)22-3/h4-10H,1-3H3
• InChIKey: CNCFUUGREWQDGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
• 别名: 3-[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3015969
• LogD (pH = 7.4): 2.3015976
• Log P: 2.3015976
• 摩尔折射率: 85.4947 cm^3
• 极化性: 31.924376 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.75
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 3