4-ethyl-3-methyl-1H-pyrazol-5-amine hydrochloride

• ChemBase编号: 144020
• 分子式: C6H12ClN3
• 平均质量: 161.63258
• 单一同位素质量: 161.07197508
• SMILES: CCc1c(n[nH]c1N)C.Cl
• Canonical SMILES: CCc1c(N)[nH]nc1C.Cl
• InChI: InChI=1S/C6H11N3.ClH/c1-3-5-4(2)8-9-6(5)7;/h3H2,1-2H3,(H3,7,8,9);1H
• InChIKey: VHLJOHMPDPCSHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-methyl-1H-pyrazol-5-amine hydrochloride
• IUPAC传统名: 4-ethyl-5-methyl-2H-pyrazol-3-amine hydrochloride
• 别名: 4-Ethyl-3-methyl-1H-pyrazol-5-amine hydrochloride

登记号

• MDL号: MFCD13186200
• PubChem SID: 162238237
• PubChem CID: 53398873

理论计算性质

• Acid pKa: 15.833453
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.5903015
• LogD (pH = 7.4): 0.62667114
• Log P: 0.62715507
• 摩尔折射率: 37.9328 cm^3
• 极化性: 13.637502 Å^3
• 极化表面积: 54.7 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): C6H12ClN3

详细说明

Sigma Aldrich - CBR00836

Other Notes
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