1-methyl-4-({[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxy}methyl)-1H-1,2,3-triazole

• ChemBase编号: 130268
• 分子式: C17H14N8O2
• 平均质量: 362.34546
• 单一同位素质量: 362.12397173
• SMILES: c1n(C)nnc1COc1c2ccccc2c2nnc(n2n1)c1cc(on1)C
• Canonical SMILES: Cn1nnc(c1)COc1nn2c(nnc2c2c1cccc2)c1noc(c1)C
• InChI: InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3
• InChIKey: NZMJFRXKGUCYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxy}methyl)-1H-1,2,3-triazole
• IUPAC传统名: Α5IA
• 别名: Α5IA; 1,2,4-Triazolo[3,4-a]phthalazine, 3-(5-methyl-3-isoxazolyl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy]-; 3-(5-Methylisoxazol-3-yl)-6-(1-methyl-1,2,3-triazol-4-yl)methoxy-1,2,4-triazolo[3,4-a]phthalazine; α5IA

登记号

• CAS号: 215874-86-5
• MDL号: MFCD09832717
• PubChem SID: 162224548
• PubChem CID: 6918451
• Chemspider ID: 5293648
• 维基百科标题: Α5IA

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9464331
• LogD (pH = 7.4): 1.9464405
• Log P: 1.9464405
• 摩尔折射率: 129.8888 cm^3
• 极化性: 36.89909 Å^3
• 极化表面积: 109.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >2 mg/mL
• 外观: off-white to light yellow powder

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H14N8O2

详细说明

Sigma Aldrich - A2734

Biochem/physiol Actions
α5IA is a selective inverse agonist for Α5 subtype of GABAA receptor with a higher intrinsic activity at the A5 subtype than other drugs. α5IA enhances cognition in laboratory animals without being proconvulsant or anxiogenic. α5IA acts as an "alcohol antagonist," markedly reducing the amnesic effect of alcohol and partially attenuating sedation, similar to Ro15-4513, but without the anxiogenic effect. α5IA offers promise as a tool to study cognitive disorders, memory function, and treatment of alcohol-related disorders.