3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid

• ChemBase编号: 122668
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c12n(nc(c1c1ccc(cc1)Cl)CC)c(c(c(n2)C)CCC(=O)O)C
• Canonical SMILES: CCc1nn2c(c1c1ccc(cc1)Cl)nc(c(c2C)CCC(=O)O)C
• InChI: InChI=1S/C19H20ClN3O2/c1-4-16-18(13-5-7-14(20)8-6-13)19-21-11(2)15(9-10-17(24)25)12(3)23(19)22-16/h5-8H,4,9-10H2,1-3H3,(H,24,25)
• InChIKey: PUKKHBCMQCBPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
• IUPAC传统名: 3-[3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
• 别名: 3-(3-(4-chlorophenyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoic acid

登记号

• PubChem SID: 162217021
• PubChem CID: 16641332

理论计算性质

• Acid pKa: 4.0951047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7244625
• LogD (pH = 7.4): 1.0432872
• Log P: 4.149397
• 摩尔折射率: 108.5828 cm^3
• 极化性: 38.36213 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true