N-{4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 155783
• 分子式: C15H9F6N5OS
• 平均质量: 421.3202792
• 单一同位素质量: 421.04320025
• SMILES: Cc1c(snn1)C(=O)Nc1ccc(cc1)n1c(cc(n1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(c1snnc1C)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H9F6N5OS/c1-7-12(28-25-23-7)13(27)22-8-2-4-9(5-3-8)26-11(15(19,20)21)6-10(24-26)14(16,17)18/h2-6H,1H3,(H,22,27)
• InChIKey: XPRZIORDEVHURQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-{4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-methyl-4′-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-1,2,3-thiadiazole-5-carboxanilide; YM-58483

登记号

• CAS号: 223499-30-7
• MDL号: MFCD00220976
• PubChem SID: 162249921
• PubChem CID: 2455

理论计算性质

• Acid pKa: 10.221489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.065037
• LogD (pH = 7.4): 4.0644226
• Log P: 4.065045
• 摩尔折射率: 90.0797 cm^3
• 极化性: 31.5034 Å^3
• 极化表面积: 72.7 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: DMSO: >10 mg/mL
• 外观: white solid

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H9F6N5OS

详细说明

Sigma Aldrich - Y4895

Biochem/physiol Actions
YM-58483 is a selective Ca++ release-activated Ca++ (CRAC) [a.k.a. store-operated Ca++ (SOC) channels] that mediate Ca++ influx in T cells and other inflammatory cells. CRAC channel inhibitors have potential clinical applications in autoimmune disease, transplant rejection, allergic airway inflammation and bronchial asthma. YM-58483 is also promoted as a tool for CRAC studies; may be used as a gold standard.