5-(2-fluoro-5-methoxyphenyl)pyrazine-2-carboxylic acid

• ChemBase编号: 440399
• 分子式: C12H9FN2O3
• 平均质量: 248.2098632
• 单一同位素质量: 248.05972038
• SMILES: c1(ncc(c2c(ccc(c2)OC)F)nc1)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)c1cnc(cn1)C(=O)O)F
• InChI: InChI=1S/C12H9FN2O3/c1-18-7-2-3-9(13)8(4-7)10-5-15-11(6-14-10)12(16)17/h2-6H,1H3,(H,16,17)
• InChIKey: MKUYAWILAHWUFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.477382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41470522
• LogD (pH = 7.4): -1.7827958
• Log P: 1.5994406
• 摩尔折射率: 60.0722 cm^3
• 极化性: 24.05132 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: 1.19
• LOG S: -2.03
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 3