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

• ChemBase编号: 143984
• 分子式: C4H7ClN4O
• 平均质量: 162.57758
• 单一同位素质量: 162.03083854
• SMILES: c1c(c([nH]n1)C(=O)N)N.Cl
• Canonical SMILES: NC(=O)c1[nH]ncc1N.Cl
• InChI: InChI=1S/C4H6N4O.ClH/c5-2-1-7-8-3(2)4(6)9;/h1H,5H2,(H2,6,9)(H,7,8);1H
• InChIKey: NQSLJSGULCEHJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-1H-pyrazole-5-carboxamide hydrochloride
• IUPAC传统名: 4-amino-2H-pyrazole-3-carboxamide hydrochloride
• 别名: 4-Amino-1H-pyrazole-5-carboxamide hydrochloride

登记号

• MDL号: MFCD18071213
• PubChem SID: 162238201
• PubChem CID: 53398826

理论计算性质

• Acid pKa: 14.494548
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1308599
• LogD (pH = 7.4): -1.1308548
• Log P: -1.1308547
• 摩尔折射率: 33.4017 cm^3
• 极化性: 11.228237 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 - CBR00702

Other Notes
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