5-({3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl}oxy)pyridine-3-carboxylic acid dihydrochloride

• ChemBase编号: 240941
• 分子式: C12H11Cl2N5O3
• 平均质量: 344.15344
• 单一同位素质量: 343.0238946
• SMILES: c12n(c(nn1)C)ccnc2Oc1cc(C(=O)O)cnc1.Cl.Cl
• Canonical SMILES: OC(=O)c1cncc(c1)Oc1nccn2c1nnc2C.Cl.Cl
• InChI: InChI=1S/C12H9N5O3.2ClH/c1-7-15-16-10-11(14-2-3-17(7)10)20-9-4-8(12(18)19)5-13-6-9;;/h2-6H,1H3,(H,18,19);2*1H
• InChIKey: DJKQKEAGQDSPSQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22392237
• PubChem SID: 164296851
• PubChem CID: 71756665

理论计算性质

• Acid pKa: 3.8718078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.560507
• LogD (pH = 7.4): -4.065389
• Log P: -1.1041459
• 摩尔折射率: 70.09 cm^3
• 极化性: 25.176172 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

• 熔点: 266 - 268°C
• 疏水性(logP): 0.444

产品相关信息

• 纯度: 95%