4-amino-3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride

• ChemBase编号: 136452
• 分子式: C7H12ClN3O2
• 平均质量: 205.64208
• 单一同位素质量: 205.06180432
• SMILES: CCc1c(c(n(n1)C)C(=O)O)N.Cl
• Canonical SMILES: CCc1nn(c(c1N)C(=O)O)C.Cl
• InChI: InChI=1S/C7H11N3O2.ClH/c1-3-4-5(8)6(7(11)12)10(2)9-4;/h3,8H2,1-2H3,(H,11,12);1H
• InChIKey: SQAYBEVVBXTEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride
• IUPAC传统名: 4-amino-5-ethyl-2-methylpyrazole-3-carboxylic acid hydrochloride
• 别名: 4-Amino-3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid monohydrochloride

登记号

• MDL号: MFCD13186131
• PubChem SID: 162230722
• PubChem CID: 47000655

理论计算性质

• Acid pKa: 4.0729103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8098066
• LogD (pH = 7.4): -2.4852486
• Log P: 0.63166994
• 摩尔折射率: 56.0139 cm^3
• 极化性: 16.062958 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H12ClN3O2

详细说明

Sigma Aldrich - CBR01058

Analysis Note
may contain up to 0.5 eq NH4Cl
Other Notes
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