5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 123636
• 分子式: C15H13N3O2
• 平均质量: 267.28262
• 单一同位素质量: 267.10077667
• SMILES: c12c(c(nn1c(cc(n2)C)C)C(=O)O)c1ccccc1
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c1ccccc1)c(n2)C(=O)O
• InChI: InChI=1S/C15H13N3O2/c1-9-8-10(2)18-14(16-9)12(13(17-18)15(19)20)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,19,20)
• InChIKey: ZOXYTRRMQXLSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

登记号

• PubChem SID: 162217989
• PubChem CID: 4737222

理论计算性质

• Acid pKa: 3.078067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28268883
• LogD (pH = 7.4): -0.79013646
• Log P: 2.6745627
• 摩尔折射率: 85.5352 cm^3
• 极化性: 29.203207 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true