2-{3-methyl-5-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridin-3-yl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 473438
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: c1(c2c(=O)[nH]c(cc2)C(C)C)n(nc(n1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccc([nH]c1=O)C(C)C)C
• InChI: InChI=1S/C13H16N4O3/c1-7(2)10-5-4-9(13(20)15-10)12-14-8(3)16-17(12)6-11(18)19/h4-5,7H,6H2,1-3H3,(H,15,20)(H,18,19)
• InChIKey: COHJYXBVCWKILV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3521237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9826293
• LogD (pH = 7.4): -2.307806
• Log P: 1.1532501
• 摩尔折射率: 85.5758 cm^3
• 极化性: 27.092516 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.76
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 4