2-({2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl}sulfanyl)acetic acid

• ChemBase编号: 122662
• 分子式: C16H15N3O2S
• 平均质量: 313.3742
• 单一同位素质量: 313.08849774
• SMILES: n12c(c(c(n1)C)c1ccccc1)nc(cc2SCC(=O)O)C
• Canonical SMILES: OC(=O)CSc1cc(C)nc2n1nc(c2c1ccccc1)C
• InChI: InChI=1S/C16H15N3O2S/c1-10-8-13(22-9-14(20)21)19-16(17-10)15(11(2)18-19)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,20,21)
• InChIKey: XJZOHNRAOJPDOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl}sulfanyl)acetic acid
• IUPAC传统名: ({2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl}sulfanyl)acetic acid
• 别名: 2-((2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)thio)acetic acid

登记号

• PubChem SID: 162217015
• PubChem CID: 3731114

理论计算性质

• Acid pKa: 3.8652782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79821914
• LogD (pH = 7.4): -0.7889404
• Log P: 2.3496633
• 摩尔折射率: 96.3372 cm^3
• 极化性: 34.111694 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true