1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 72596
• 分子式: C10H8F2N4O
• 平均质量: 238.1935264
• 单一同位素质量: 238.06661734
• SMILES: c1ccc(c(c1F)Cn1nnc(c1)C(=O)N)F
• Canonical SMILES: Fc1cccc(c1Cn1nnc(c1)C(=O)N)F
• InChI: InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)
• InChIKey: POGQSBRIGCQNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: rufinamide
• 别名: 1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide; 1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-Triazole-4-carboxamide; Rufinamide; Banzel; Rufinamide; 1-[(2,6-Difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide-15N,d2; CGP 33101-15N,d2; E 2080-15N,d2; Inovelon; RUF 331-15N,d2; Rufinamide-15N,d2; 1-(2,6-difluorobenzyl)-1h-1,2,3-triazole-4-carboxamide

登记号

• CAS号: 106308-44-5
• MDL号: MFCD00865314
• PubChem SID: 24724595; 162037521
• PubChem CID: 129228

理论计算性质

• Acid pKa: 12.688372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2665975
• LogD (pH = 7.4): 1.2665997
• Log P: 1.2665976
• 摩尔折射率: 67.0702 cm^3
• 极化性: 20.050259 Å^3
• 极化表面积: 73.8 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

• 溶解度: DMSO; DMSO: soluble9 mg/mL; Methanol
• 外观: white powder; White Solid
• 熔点: 240-242°C
• 疏水性(logP): 0.514

安全信息

• 保存条件: -20°C; -20°C Freezer, Under Inert Atmosphere; under inert gas
• 德国WGK号: 3
• 保存温度: -20°C

药理学性质

• 作用靶点: Sodium channel

产品相关信息

• 纯度: ≥98% (HPLC); 95%; 98%
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C10H8F2N4O

详细说明

Selleck Chemicals - S1256

Research Area: Lennox-Gastaut syndrome,Ep
Biological Activity:
Rufinamide, a triazole derivative, is an anticonvulsant medication. It is used in combination with other medication and therapy to treat Lennox–Gastaut syndrome and various other seizure disorders. Rufinamide is presumed to involve stabilization of the sodium channel inactive state, effectively keeping these ion channels closed. [1]

Sigma Aldrich - R8404

Biochem/physiol Actions
Broad-spectrum anticonvulsant.
Caution
Product is air sensitive
Diagnostic Implications
Effective therapy for partial seizures in adults and childhood seizures in Lennox-Gastaut syndrome.

Toronto Research Chemicals - R701552

Labelled Rufinamide (R701552). Antiepileptic triazole derivative which decreases firing by neurons at sodium channels. Anticonvulsant.

参考文献

• http://en.wikipedia.org/wiki/Rufinamide
• Cheung, W.K., et al.: Pharm. Res., 12, 1878 (1995)
• Cardot, J.-M., et al.: Biopharm. Drug Dispos., 19, 259 (1995)
• Palhagen, S., et al.: Epilepsy Res., 43, 115 (1995)