methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amine hydrochloride

• ChemBase编号: 143803
• 分子式: C11H14ClN3
• 平均质量: 223.70196
• 单一同位素质量: 223.08762514
• SMILES: CNCc1cnn(c1)c1ccccc1.Cl
• Canonical SMILES: CNCc1cnn(c1)c1ccccc1.Cl
• InChI: InChI=1S/C11H13N3.ClH/c1-12-7-10-8-13-14(9-10)11-5-3-2-4-6-11;/h2-6,8-9,12H,7H2,1H3;1H
• InChIKey: LZGVNPXYTRDWIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amine hydrochloride
• IUPAC传统名: methyl[(1-phenylpyrazol-4-yl)methyl]amine hydrochloride
• 别名: N-Methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine hydrochloride

登记号

• MDL号: MFCD18483568
• PubChem SID: 162238020
• PubChem CID: 50944354

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4470881
• LogD (pH = 7.4): -0.020158522
• Log P: 1.6174132
• 摩尔折射率: 57.6677 cm^3
• 极化性: 22.653584 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3
• 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 - CBR00937

Other Notes
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