methyl 3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylate

• ChemBase编号: 124728
• 分子式: C11H14N4O2
• 平均质量: 234.25446
• 单一同位素质量: 234.11167571
• SMILES: c1(c2cc([nH]n2)C(=O)OC)c(nn(c1C)C)C
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C11H14N4O2/c1-6-10(7(2)15(3)14-6)8-5-9(13-12-8)11(16)17-4/h5H,1-4H3,(H,12,13)
• InChIKey: AEWVXKWTTFXTGM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219081
• PubChem CID: 50877110

理论计算性质

• Acid pKa: 8.219368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9909426
• LogD (pH = 7.4): 0.9330756
• Log P: 0.99277514
• 摩尔折射率: 75.057 cm^3
• 极化性: 24.626072 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true