methyl 4-amino-1-methyl-1H-pyrazole-5-carboxylate

• ChemBase编号: 309878
• 分子式: C6H9N3O2
• 平均质量: 155.15456
• 单一同位素质量: 155.06947654
• SMILES: c1(n(ncc1N)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)cnn1C
• InChI: InChI=1S/C6H9N3O2/c1-9-5(6(10)11-2)4(7)3-8-9/h3H,7H2,1-2H3
• InChIKey: WMYQZQLKVASMIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-amino-1-methyl-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 4-amino-2-methylpyrazole-3-carboxylate
• 别名: methyl 4-amino-1-methyl-1H-pyrazole-5-carboxylate

登记号

• CAS号: 923283-54-9
• MDL号: MFCD04969992

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14565656
• LogD (pH = 7.4): 0.14565799
• Log P: 0.145658
• 摩尔折射率: 51.5646 cm^3
• 极化性: 14.554139 Å^3
• 极化表面积: 70.14 Å^2