2-methyl-1-[2-(propan-2-yl)(2H4)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one

• ChemBase编号: 171489
• 分子式: C14H18N2O
• 平均质量: 230.30552
• 单一同位素质量: 230.14191321
• SMILES: c1ccc2n(c1)nc(c2C(=O)C(C)C)C(C)C
• Canonical SMILES: CC(C(=O)c1c(nn2c1cccc2)C(C)C)C
• InChI: InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
• InChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[2-(propan-2-yl)(^2H₄)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
• IUPAC传统名: 1-[2-isopropyl(^2H₄)pyrazolo[1,5-a]pyridin-3-yl]-2-methylpropan-1-one
• 别名: 2-Methyl-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]-1-propanone-d3; 1-(2-Isopropylpyrazolo[1,5-a]pyridin-3-yl)-2-methylpropan-1-one-d3; 2-Isopropyl-3-isobutyrylpyrazolo[1,5-a]pyridine-d3; 3-Isobutyryl-2-isopropylpyrazolo[1,5-a]pyridine-d3; AV 411-d3; KC 404-d3; Ketas-d3; Ibudilast-d3 (Major)

登记号

• CAS号: 102064-45-9
• PubChem SID: 164227399
• PubChem CID: 13391702

理论计算性质

• Acid pKa: 16.124111
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6791465
• LogD (pH = 7.4): 3.6792438
• Log P: 3.679245
• 摩尔折射率: 79.375 cm^3
• 极化性: 26.853292 Å^3
• 极化表面积: 34.37 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: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 54-56°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - I125002

Labelled Ibudilast (I125002). A leukotriene D4 antagonist. Used as an antiallergic, antiasthmatic, and vasodilator (cerebral).

参考文献

• Nishino, K., et al.: Japan J. Pharmacol., 33, 267 (1983)
• Ohashi, M., et al.: Arch. Int. Pharmacodyn., 280, 216 (1983)
• Armstead, W.M., et al.: J. Pharmacol., Exp. Ther., 244, 138 (1983)