5-(2-methoxy-5-methylphenyl)pyrazine-2-carboxylic acid

• ChemBase编号: 365980
• 分子式: C13H12N2O3
• 平均质量: 244.24598
• 单一同位素质量: 244.08479225
• SMILES: c1(ncc(c2c(ccc(c2)C)OC)nc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1c1cnc(cn1)C(=O)O)C
• InChI: InChI=1S/C13H12N2O3/c1-8-3-4-12(18-2)9(5-8)10-6-15-11(7-14-10)13(16)17/h3-7H,1-2H3,(H,16,17)
• InChIKey: WYUBZPDCEZNQOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-5-methylphenyl)pyrazine-2-carboxylic acid
• IUPAC传统名: 5-(2-methoxy-5-methylphenyl)pyrazine-2-carboxylic acid
• 别名: 5-(2-methoxy-5-methylphenyl)pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.490341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.031613346
• LogD (pH = 7.4): -1.4083343
• Log P: 1.97016
• 摩尔折射率: 64.897 cm^3
• 极化性: 26.106245 Å^3
• 极化表面积: 72.31 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: 1
• Log P: 0.97
• LOG S: -1.81
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 3