1,4-dimethyl-3-phenyl-1H-pyrazol-5-amine hydrochloride

• ChemBase编号: 144035
• 分子式: C11H14ClN3
• 平均质量: 223.70196
• 单一同位素质量: 223.08762514
• SMILES: Cc1c(nn(c1N)C)c1ccccc1.Cl
• Canonical SMILES: Cn1nc(c(c1N)C)c1ccccc1.Cl
• InChI: InChI=1S/C11H13N3.ClH/c1-8-10(13-14(2)11(8)12)9-6-4-3-5-7-9;/h3-7H,12H2,1-2H3;1H
• InChIKey: NVZKKJSQSHPTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-3-phenyl-1H-pyrazol-5-amine hydrochloride
• IUPAC传统名: 2,4-dimethyl-5-phenylpyrazol-3-amine hydrochloride
• 别名: 1,4-Dimethyl-3-phenyl-1H-pyrazol-5-amine hydrochloride

登记号

• MDL号: MFCD13186146
• PubChem SID: 162238252
• PubChem CID: 53398860

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2033348
• LogD (pH = 7.4): 2.2079093
• Log P: 2.207968
• 摩尔折射率: 68.7205 cm^3
• 极化性: 22.790228 Å^3
• 极化表面积: 43.84 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): C11H14ClN3

详细说明

Sigma Aldrich - CBR00791

Other Notes
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