5-(3,6-dimethylpyrazin-2-yl)thiophene-2-carboxylic acid

• ChemBase编号: 729514
• 分子式: C11H10N2O2S
• 平均质量: 234.2743
• 单一同位素质量: 234.04629857
• SMILES: c1(sc(cc1)C(=O)O)c1nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C11H10N2O2S/c1-6-5-12-7(2)10(13-6)8-3-4-9(16-8)11(14)15/h3-5H,1-2H3,(H,14,15)
• InChIKey: UFMMSNDDFGPXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,6-dimethylpyrazin-2-yl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-(3,6-dimethylpyrazin-2-yl)thiophene-2-carboxylic acid
• 别名: 5-(3,6-dimethylpyrazin-2-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.322554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7623914
• LogD (pH = 7.4): -2.0207634
• Log P: 1.4008874
• 摩尔折射率: 59.6216 cm^3
• 极化性: 24.043476 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.83
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 2