3-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)-1H-pyrazol-4-yl]propanoic acid

• ChemBase编号: 122993
• 分子式: C12H18N2O2
• 平均质量: 222.28352
• 单一同位素质量: 222.13682783
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)CC(=C)C
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)CC(=C)C
• InChI: InChI=1S/C12H18N2O2/c1-8(2)7-14-10(4)11(9(3)13-14)5-6-12(15)16/h1,5-7H2,2-4H3,(H,15,16)
• InChIKey: PDKKEWVZCJSJTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)-1H-pyrazol-4-yl]propanoic acid
• IUPAC传统名: 3-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)pyrazol-4-yl]propanoic acid
• 别名: 3-(3,5-dimethyl-1-(2-methylallyl)-1H-pyrazol-4-yl)propanoic acid

登记号

• PubChem SID: 162217346
• PubChem CID: 28284440

理论计算性质

• Acid pKa: 4.542543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7428191
• LogD (pH = 7.4): -1.0215328
• Log P: 1.5901325
• 摩尔折射率: 74.0559 cm^3
• 极化性: 23.824425 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true