7-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase编号: 122011
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c12n(nc(c1c1ccccc1)C)c(cc(n2)C(=O)O)C(C)(C)C
• Canonical SMILES: Cc1nn2c(c1c1ccccc1)nc(cc2C(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H19N3O2/c1-11-15(12-8-6-5-7-9-12)16-19-13(17(22)23)10-14(18(2,3)4)21(16)20-11/h5-10H,1-4H3,(H,22,23)
• InChIKey: YXFLGSIULFLCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• IUPAC传统名: 7-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• 别名: 7-(tert-butyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid; 7-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

登记号

• MDL号: MFCD07636876
• PubChem SID: 162216364
• PubChem CID: 7061948

理论计算性质

• Acid pKa: 3.342574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.77648
• LogD (pH = 7.4): 0.5183686
• Log P: 3.741399
• 摩尔折射率: 98.9289 cm^3
• 极化性: 34.724655 Å^3
• 极化表面积: 67.49 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

• 疏水性(logP): 4.392

产品相关信息

• 纯度: 95%