methyl 3-{5,7-dimethyl-2-oxo-3-phenyl-1H,2H-pyrazolo[1,5-a]pyrimidin-6-yl}propanoate

• ChemBase编号: 120982
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c12n([nH]c(=O)c1c1ccccc1)c(c(c(n2)C)CCC(=O)OC)C
• Canonical SMILES: COC(=O)CCc1c(C)nc2n(c1C)[nH]c(=O)c2c1ccccc1
• InChI: InChI=1S/C18H19N3O3/c1-11-14(9-10-15(22)24-3)12(2)21-17(19-11)16(18(23)20-21)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,20,23)
• InChIKey: AMGUDHLITUYRHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{5,7-dimethyl-2-oxo-3-phenyl-1H,2H-pyrazolo[1,5-a]pyrimidin-6-yl}propanoate
• IUPAC传统名: methyl 3-{5,7-dimethyl-2-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl}propanoate
• 别名: methyl 3-(5,7-dimethyl-2-oxo-3-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidin-6-yl)propanoate

登记号

• PubChem SID: 162215335
• PubChem CID: 60178909

理论计算性质

• Acid pKa: 8.481345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3778529
• LogD (pH = 7.4): 1.6111859
• Log P: 1.646734
• 摩尔折射率: 100.7181 cm^3
• 极化性: 34.393852 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true