methyl 5-amino-4-chloro-1H-pyrazole-3-carboxylate

• ChemBase编号: 309322
• 分子式: C5H6ClN3O2
• 平均质量: 175.57304
• 单一同位素质量: 175.01485413
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C5H6ClN3O2/c1-11-5(10)3-2(6)4(7)9-8-3/h1H3,(H3,7,8,9)
• InChIKey: IMRRCYCWOKFZGG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20502828

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.33108243
• LogD (pH = 7.4): 0.3246836
• Log P: 0.33116683
• 摩尔折射率: 40.1572 cm^3
• 极化性: 14.828388 Å^3
• 极化表面积: 81.0 Å^2