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

• ChemBase编号: 441042
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(n(nc(n1)C)c1c(ccc(c1)C)C)c1c(=O)cc([nH]c1)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1c1c[nH]c(cc1=O)C)C)C
• InChI: InChI=1S/C17H18N4O/c1-10-5-6-11(2)15(7-10)21-17(19-13(4)20-21)14-9-18-12(3)8-16(14)22/h5-9H,1-4H3,(H,18,22)
• InChIKey: RMSIRGZVIBURCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.566485
• LogD (pH = 7.4): 3.566482
• Log P: 3.5664856
• 摩尔折射率: 89.6074 cm^3
• 极化性: 32.932766 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.43
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2