2-[1-(4-methoxyphenyl)-5-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridin-3-yl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 838555
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c2c(=O)[nH]c(cc2)C(C)C)n(nc(n1)CC(=O)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1c1ccc([nH]c1=O)C(C)C)CC(=O)N
• InChI: InChI=1S/C19H21N5O3/c1-11(2)15-9-8-14(19(26)21-15)18-22-17(10-16(20)25)23-24(18)12-4-6-13(27-3)7-5-12/h4-9,11H,10H2,1-3H3,(H2,20,25)(H,21,26)
• InChIKey: CSYPRMDMLVZFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-methoxyphenyl)-5-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridin-3-yl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(6-isopropyl-2-oxo-1H-pyridin-3-yl)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.246504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.12259
• LogD (pH = 7.4): 2.1225343
• Log P: 2.1225908
• 摩尔折射率: 103.579 cm^3
• 极化性: 38.739124 Å^3
• 极化表面积: 112.13 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: 2
• Log P: 1.43
• LOG S: -3.1
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 6