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

• ChemBase编号: 516312
• 分子式: C15H18N4O5
• 平均质量: 334.32722
• 单一同位素质量: 334.1277197
• SMILES: c1(c2n(nc(n2)CCOC)CC(=O)O)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: COCCc1nn(c(n1)c1cc(C(=O)C)c([nH]c1=O)C)CC(=O)O
• InChI: InChI=1S/C15H18N4O5/c1-8-10(9(2)20)6-11(15(23)16-8)14-17-12(4-5-24-3)18-19(14)7-13(21)22/h6H,4-5,7H2,1-3H3,(H,16,23)(H,21,22)
• InChIKey: CHAJDHOSZARVNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5808938
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8322501
• LogD (pH = 7.4): -3.3064764
• Log P: 0.08298808
• 摩尔折射率: 97.2833 cm^3
• 极化性: 31.623753 Å^3
• 极化表面积: 123.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.04
• 极化表面积: 127.17 Å^2
• 可自由旋转的化学键: 7