ethyl 4-{4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl}benzoate

• ChemBase编号: 154900
• 分子式: C17H13N3O7
• 平均质量: 371.30102
• 单一同位素质量: 371.07534977
• SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)/C(=C\c2ccc(o2)[N+](=O)[O-])/C(=O)N1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1NC(=O)/C(=C/c2ccc(o2)[N+](=O)[O-])/C1=O
• InChI: InChI=1S/C17H13N3O7/c1-2-26-17(23)10-3-5-11(6-4-10)19-16(22)13(15(21)18-19)9-12-7-8-14(27-12)20(24)25/h3-9H,2H2,1H3,(H,18,21)
• InChIKey: ARGIPZKQJGFSGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl}benzoate; ethyl 4-[(4Z)-4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
• IUPAC传统名: ethyl 4-{4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl}benzoate; ethyl 4-[(4Z)-4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
• 别名: 4[4-(5-Nitro-furan-2-ylmethylene)-3,5-dioxo-pyrazolidin-1-yl]-benzoic acid ethyl ester; PYR-41; PYR-41

登记号

• CAS号: 418805-02-4
• PubChem SID: 162249038
• PubChem CID: 5335621

理论计算性质

• Acid pKa: 5.8660126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7470472
• LogD (pH = 7.4): 1.0253981
• Log P: 1.8817244
• 摩尔折射率: 90.5915 cm^3
• 极化性: 34.004955 Å^3
• 极化表面积: 131.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble5 mg/mL, clear (warmed)
• 外观: white to brown powder

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: 22-43
• 安全公开号: 36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H317
• GHS警示性声明: P280
• 保存温度: -20°C

药理学性质

• 作用靶点: E1 Activating

产品相关信息

• 纯度: ≥98% (HPLC)
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C17H13N3O7

详细说明

Sigma Aldrich - N2915

Biochem/physiol Actions
PYR-41 is a cell permeable inhibitor of Ubiquitin activating enzyme (E1) with little or no activity against E3, E2, or caspase enzymatic activity.