ethyl 5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 122245
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(c2cc(n[nH]2)C(=O)OCC)c(nn(c1C)CC)C
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C13H18N4O2/c1-5-17-9(4)12(8(3)16-17)10-7-11(15-14-10)13(18)19-6-2/h7H,5-6H2,1-4H3,(H,14,15)
• InChIKey: MXIRNVJFUPRYBP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216598
• PubChem CID: 16394846

理论计算性质

• Acid pKa: 8.937379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5050871
• LogD (pH = 7.4): 1.4942628
• Log P: 1.506391
• 摩尔折射率: 84.5542 cm^3
• 极化性: 28.296488 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true