7-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 31310
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: n12nc(cc1nccc2c1c(nn(c1)CC)C)C(=O)O
• Canonical SMILES: CCn1nc(c(c1)c1ccnc2n1nc(c2)C(=O)O)C
• InChI: InChI=1S/C13H13N5O2/c1-3-17-7-9(8(2)15-17)11-4-5-14-12-6-10(13(19)20)16-18(11)12/h4-7H,3H2,1-2H3,(H,19,20)
• InChIKey: CZOQMUVPEHVOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 7-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

登记号

• MDL号: MFCD04969283
• PubChem SID: 160994617
• PubChem CID: 4776266

理论计算性质

• Acid pKa: 3.208876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1604671
• LogD (pH = 7.4): -2.2768068
• Log P: 0.8404519
• 摩尔折射率: 93.915 cm^3
• 极化性: 27.865416 Å^3
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false