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

• ChemBase编号: 122664
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: n12c(c(c(n1)CC)c1ccc(cc1)Cl)[nH]c(c(c2=O)CCC(=O)O)C
• Canonical SMILES: CCc1nn2c(c1c1ccc(cc1)Cl)[nH]c(c(c2=O)CCC(=O)O)C
• InChI: InChI=1S/C18H18ClN3O3/c1-3-14-16(11-4-6-12(19)7-5-11)17-20-10(2)13(8-9-15(23)24)18(25)22(17)21-14/h4-7,20H,3,8-9H2,1-2H3,(H,23,24)
• InChIKey: XBWYBPNCGFNAKP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217017
• PubChem CID: 16641333

理论计算性质

• Acid pKa: 3.9230592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7717156
• LogD (pH = 7.4): 0.1535125
• Log P: 3.3552613
• 摩尔折射率: 97.0299 cm^3
• 极化性: 37.18753 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true