2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 671786
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(n(nc(n1)C)C(C)(C)C)c1cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)c1nc(nn1C(C)(C)C)C
• InChI: InChI=1S/C13H18N4O2/c1-8-15-12(17(16-8)13(2,3)4)9-6-10(18)11(19-5)7-14-9/h6-7H,1-5H3,(H,14,18)
• InChIKey: IDJASQGDPUFNAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-5-methoxy-1H-pyridin-4-one
• 别名: 2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-5-methoxypyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.107101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.716655
• LogD (pH = 7.4): 0.7158545
• Log P: 0.71666837
• 摩尔折射率: 86.0028 cm^3
• 极化性: 27.140125 Å^3
• 极化表面积: 69.04 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: 1
• Log P: -0.01
• LOG S: -0.1
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3