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

• ChemBase编号: 509107
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c2nc(nn2CC)COc2ccccc2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: CCn1nc(nc1c1cc(C(=O)C)c([nH]c1=O)C)COc1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-4-23-18(16-10-15(13(3)24)12(2)20-19(16)25)21-17(22-23)11-26-14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3,(H,20,25)
• InChIKey: DREMPJVTSSEKES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4330018
• LogD (pH = 7.4): 2.4328241
• Log P: 2.4330041
• 摩尔折射率: 110.7566 cm^3
• 极化性: 36.857693 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: 1.44
• LOG S: -3.0
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6