5-amino-1H-pyrazole-3-carboxamide hydrochloride

• ChemBase编号: 144130
• 分子式: C4H7ClN4O
• 平均质量: 162.57758
• 单一同位素质量: 162.03083854
• SMILES: c1c(n[nH]c1N)C(=O)N.Cl
• Canonical SMILES: NC(=O)c1n[nH]c(c1)N.Cl
• InChI: InChI=1S/C4H6N4O.ClH/c5-3-1-2(4(6)9)7-8-3;/h1H,(H2,6,9)(H3,5,7,8);1H
• InChIKey: MVCFAYQBYQAIHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-1H-pyrazole-3-carboxamide hydrochloride
• IUPAC传统名: 5-amino-1H-pyrazole-3-carboxamide hydrochloride
• 别名: 5-Amino-1H-pyrazole-3-carboxamide hydrochloride

登记号

• MDL号: MFCD18071238
• PubChem SID: 162238347
• PubChem CID: 53398907

理论计算性质

• Acid pKa: 11.8097925
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2257872
• LogD (pH = 7.4): -1.2257316
• Log P: -1.2257146
• 摩尔折射率: 32.4055 cm^3
• 极化性: 11.227914 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C4H7ClN4O

详细说明

Sigma Aldrich - CBR00929

Other Notes
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