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

• ChemBase编号: 403114
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(c2nc(nn2CCO)c2ccncc2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: OCCn1nc(nc1c1cc(C(=O)C)c([nH]c1=O)C)c1ccncc1
• InChI: InChI=1S/C17H17N5O3/c1-10-13(11(2)24)9-14(17(25)19-10)16-20-15(21-22(16)7-8-23)12-3-5-18-6-4-12/h3-6,9,23H,7-8H2,1-2H3,(H,19,25)
• InChIKey: ANZYLADZZCBHLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.743383
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.51158893
• LogD (pH = 7.4): 0.512514
• Log P: 0.51270807
• 摩尔折射率: 114.968 cm^3
• 极化性: 34.758244 Å^3
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.63
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 5