ethyl 5-hydrazinyl-3-methyl-1H-pyrazole-4-carboxylate hydrochloride

• ChemBase编号: 79926
• 分子式: C7H13ClN4O2
• 平均质量: 220.65672
• 单一同位素质量: 220.07270336
• SMILES: n1c(c(c([nH]1)NN)C(=O)OCC)C.Cl
• Canonical SMILES: CCOC(=O)c1c(NN)[nH]nc1C.Cl
• InChI: InChI=1S/C7H12N4O2.ClH/c1-3-13-7(12)5-4(2)10-11-6(5)9-8;/h3,8H2,1-2H3,(H2,9,10,11);1H
• InChIKey: MIVXLCHQGQNODO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-hydrazinyl-3-methyl-1H-pyrazole-4-carboxylate hydrochloride
• IUPAC传统名: ethyl 3-hydrazinyl-5-methyl-2H-pyrazole-4-carboxylate hydrochloride
• 别名: ethyl 5-hydrazino-3-methyl-1H-pyrazole-4-carboxylate hydrochloride

登记号

• MDL号: MFCD00829113
• PubChem SID: 162044689
• PubChem CID: 2775616

理论计算性质

• Acid pKa: 11.035724
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.85134757
• LogD (pH = 7.4): 0.899274
• Log P: 0.9000185
• 摩尔折射率: 50.0708 cm^3
• 极化性: 17.804739 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true