2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-3,3,3-trifluoropropan-1-amine hydrochloride

• ChemBase编号: 286027
• 分子式: C14H17ClF3N3
• 平均质量: 319.7530896
• 单一同位素质量: 319.1063099
• SMILES: n1(nc(c(c1C)C(C(F)(F)F)CN)C)c1ccccc1.Cl
• Canonical SMILES: NCC(C(F)(F)F)c1c(C)nn(c1C)c1ccccc1.Cl
• InChI: InChI=1S/C14H16F3N3.ClH/c1-9-13(12(8-18)14(15,16)17)10(2)20(19-9)11-6-4-3-5-7-11;/h3-7,12H,8,18H2,1-2H3;1H
• InChIKey: YHNOQHOQSJQFLV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22196690
• PubChem SID: 180671558
• PubChem CID: 72127194

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7478155
• LogD (pH = 7.4): 0.42056543
• Log P: 2.3811245
• 摩尔折射率: 72.6418 cm^3
• 极化性: 27.059654 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 116 - 118°C
• 疏水性(logP): 2.298

产品相关信息

• 纯度: 95%