methyl({[1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl})amine hydrochloride

• ChemBase编号: 239523
• 分子式: C7H11ClF3N3
• 平均质量: 229.6305496
• 单一同位素质量: 229.05935971
• SMILES: c1(c(cnn1C)CNC)C(F)(F)F.Cl
• Canonical SMILES: CNCc1cnn(c1C(F)(F)F)C.Cl
• InChI: InChI=1S/C7H10F3N3.ClH/c1-11-3-5-4-12-13(2)6(5)7(8,9)10;/h4,11H,3H2,1-2H3;1H
• InChIKey: OTFXRICAJILBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl})amine hydrochloride
• IUPAC传统名: methyl({[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl})amine hydrochloride
• 别名: methyl({[1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl})amine hydrochloride

登记号

• MDL号: MFCD22392065
• PubChem SID: 164295433
• PubChem CID: 71756426

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.250515
• LogD (pH = 7.4): -0.7364552
• Log P: 0.7573043
• 摩尔折射率: 54.0606 cm^3
• 极化性: 15.377261 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

理化性质

• 疏水性(logP): 0.67

产品相关信息

• 纯度: 95%