sodium 5-fluoro-1H-indazole-3-carboxylate

• ChemBase编号: 169136
• 分子式: C8H4FN2NaO2
• 平均质量: 202.1177332
• 单一同位素质量: 202.01544988
• SMILES: c1(ccc2c(c1)c(n[nH]2)C(=O)[O-])F.[Na+]
• Canonical SMILES: [O-]C(=O)c1n[nH]c2c1cc(F)cc2.[Na+]
• InChI: InChI=1S/C8H5FN2O2.Na/c9-4-1-2-6-5(3-4)7(8(12)13)11-10-6;/h1-3H,(H,10,11)(H,12,13);/q;+1/p-1
• InChIKey: AFEPRSHXHFEDJO-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 5-fluoro-1H-indazole-3-carboxylate
• IUPAC传统名: sodium 5-fluoro-1H-indazole-3-carboxylate
• 别名: 5-Fluoro-1H-indazole-3-carboxylic Acid Sodium Salt; 5-Fluoroindazole-3-carboxylic Acid Sodium Salt

登记号

• PubChem SID: 162263268
• PubChem CID: 71316835

理论计算性质

• Acid pKa: 3.1401238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8511253
• LogD (pH = 7.4): -1.9729786
• Log P: 1.4824429
• 摩尔折射率: 54.0108 cm^3
• 极化性: 16.59376 Å^3
• 极化表面积: 68.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - F591940

Indazole-3-carboxylic acid derivative, used as 5-HT4 receptor agonist.