5-({[7-tert-butyl-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 154139
• 分子式: C19H19F2N7O
• 平均质量: 399.3972664
• 单一同位素质量: 399.1619147
• SMILES: CC(C)(C)c1cc2nnc(n2nc1OCc1ncnn1C)c1cc(ccc1F)F
• Canonical SMILES: Fc1ccc(c(c1)c1nnc2n1nc(OCc1ncnn1C)c(c2)C(C)(C)C)F
• InChI: InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
• InChIKey: BQDUNOMMYOKHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[7-tert-butyl-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-({[7-tert-butyl-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-methyl-1,2,4-triazole
• 别名: 3-(2,5-Difluorophenyl)-7-(1,1-dimethylethyl)-6-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]-1,2,4-triazolo[4,3-b]pyridazine; L-838,417; 3-(2,5-Difluorophenyl)-7-(1,1-dimethylethyl)-6-[(1-methyl-1H-1,2,4,-triazol-5-yl)methoxy]-1,2,4-triazolo[4,3-b]pyridazine; L-838417

登记号

• CAS号: 286456-42-6
• MDL号: MFCD08690609
• PubChem SID: 162248278
• PubChem CID: 9908880

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5234747
• LogD (pH = 7.4): 3.5235171
• Log P: 3.5235176
• 摩尔折射率: 136.9839 cm^3
• 极化性: 38.311188 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO: ≥20 mg/mL; Ethyl Acetate; Methanol
• 外观: white to off-white powder; White to Off-White Solid
• 熔点: 196-198°C

安全信息

• 保存条件: -20°C Freezer
• 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: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H19F2N7O

详细说明

Sigma Aldrich - L9169

Biochem/physiol Actions
L-838,417 is a novel pharmacology with no efficacy at a 1 subtype, but is partial agonist with equal efficacy at α2, K3 and α5 subtypes.

Toronto Research Chemicals - L838417

A selective ligand for GABAA receptors.

参考文献

• Johnston, G.A.R., et all.: Curr. Pharm. Design, 11, 1867 (2005)