methyl 3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylate

• ChemBase编号: 124855
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(c(n(nc1C)C(C)C)C)c1cc([nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C13H18N4O2/c1-7(2)17-9(4)12(8(3)16-17)10-6-11(15-14-10)13(18)19-5/h6-7H,1-5H3,(H,14,15)
• InChIKey: YLYTZIFXYLJCAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 5-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-2H-pyrazole-3-carboxylate
• 别名: methyl 1'-isopropyl-3',5'-dimethyl-1H,1'H-[3,4'-bipyrazole]-5-carboxylate

登记号

• PubChem SID: 162219208
• PubChem CID: 50739483

理论计算性质

• Acid pKa: 8.218186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7644502
• LogD (pH = 7.4): 1.706309
• Log P: 1.7661581
• 摩尔折射率: 84.2244 cm^3
• 极化性: 28.30269 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true