5-{[1,2,4]triazolo[4,3-a]pyrazin-8-yloxy}pyridine-3-carboxylic acid dihydrochloride

• ChemBase编号: 240942
• 分子式: C11H9Cl2N5O3
• 平均质量: 330.12686
• 单一同位素质量: 329.00824453
• SMILES: c12c(nccn1cnn2)Oc1cc(C(=O)O)cnc1.Cl.Cl
• Canonical SMILES: OC(=O)c1cncc(c1)Oc1nccn2c1nnc2.Cl.Cl
• InChI: InChI=1S/C11H7N5O3.2ClH/c17-11(18)7-3-8(5-12-4-7)19-10-9-15-14-6-16(9)2-1-13-10;;/h1-6H,(H,17,18);2*1H
• InChIKey: YLWAMDZZAMCFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1,2,4]triazolo[4,3-a]pyrazin-8-yloxy}pyridine-3-carboxylic acid dihydrochloride
• IUPAC传统名: 5-{[1,2,4]triazolo[4,3-a]pyrazin-8-yloxy}pyridine-3-carboxylic acid dihydrochloride
• 别名: 5-{[1,2,4]triazolo[4,3-a]pyrazin-8-yloxy}pyridine-3-carboxylic acid dihydrochloride

登记号

• MDL号: MFCD22392238
• PubChem SID: 164296852
• PubChem CID: 71756666

理论计算性质

• Acid pKa: 3.8668926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6834848
• LogD (pH = 7.4): -4.188464
• Log P: -1.1932665
• 摩尔折射率: 65.6493 cm^3
• 极化性: 23.43023 Å^3
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.175

产品相关信息

• 纯度: 95%