2-[5-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 438447
• 分子式: C15H11ClN4O3
• 平均质量: 330.72584
• 单一同位素质量: 330.05196791
• SMILES: n1(c(c2cc(c(=O)[nH]c2)Cl)nc(n1)C)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1nn(c(n1)c1c[nH]c(=O)c(c1)Cl)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H11ClN4O3/c1-8-18-13(9-6-11(16)14(21)17-7-9)20(19-8)12-5-3-2-4-10(12)15(22)23/h2-7H,1H3,(H,17,21)(H,22,23)
• InChIKey: CKJFKYVBJBSDLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.349784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24548598
• LogD (pH = 7.4): -1.0795407
• Log P: 2.383668
• 摩尔折射率: 86.1072 cm^3
• 极化性: 31.810246 Å^3
• 极化表面积: 97.11 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: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.65
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 3