3-amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile

• ChemBase编号: 28520
• 分子式: C6H5N5
• 平均质量: 147.1374
• 单一同位素质量: 147.05449519
• SMILES: c1(c([nH]nc1CC#N)N)C#N
• Canonical SMILES: N#CCc1n[nH]c(c1C#N)N
• InChI: InChI=1S/C6H5N5/c7-2-1-5-4(3-8)6(9)11-10-5/h1H2,(H3,9,10,11)
• InChIKey: GSXISOIYTHIBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile; 5-amino-3-(cyanomethyl)-1H-pyrazole-4-carbonitrile
• IUPAC传统名: 3-amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile; 3-amino-5-(cyanomethyl)-2H-pyrazole-4-carbonitrile
• 别名: 3-amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile; 5-Amino-3-(cyanomethyl)-1H-pyrazole-4-carbonitrile; 5-Amino-3-(cyanomethyl)-1H-pyrazol-4-yl cyanide; (5-Amino-4-cyano-1H-pyrazol-3-yl)acetonitrile; 5-AMino-4-cyano-3-cyanoMethylpyrazole; 5-Amino-3-cyanomethyl-1H-pyrazole-4-carbonitrile

登记号

• CAS号: 54711-21-6
• MDL号: MFCD00022387
• PubChem SID: 160991827
• PubChem CID: 95185

理论计算性质

• Acid pKa: 9.467177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5247632
• LogD (pH = 7.4): -0.5281867
• Log P: -0.52456146
• 摩尔折射率: 39.3356 cm^3
• 极化性: 13.696405 Å^3
• 极化表面积: 102.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 198 - 200 °C; 198-200°C
• 疏水性(logP): -0.758

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%; 97%