methyl 4-amino-1-methyl-1H-pyrazole-3-carboxylate

• ChemBase编号: 308383
• 分子式: C6H9N3O2
• 平均质量: 155.15456
• 单一同位素质量: 155.06947654
• SMILES: c1(c(cn(n1)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(cc1N)C
• InChI: InChI=1S/C6H9N3O2/c1-9-3-4(7)5(8-9)6(10)11-2/h3H,7H2,1-2H3
• InChIKey: UBOGPSNFKMAOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-amino-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-amino-1-methylpyrazole-3-carboxylate
• 别名: methyl 4-amino-1-methyl-1H-pyrazole-3-carboxylate

登记号

• CAS号: 637336-53-9
• MDL号: MFCD04969986

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41150707
• LogD (pH = 7.4): 0.41150722
• Log P: 0.41150722
• 摩尔折射率: 51.3151 cm^3
• 极化性: 14.557398 Å^3
• 极化表面积: 70.14 Å^2