[4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(trifluoromethyl)phenyl]methanamine

• ChemBase编号: 263684
• 分子式: C13H14F3N3
• 平均质量: 269.2655696
• 单一同位素质量: 269.11398212
• SMILES: n1(nc(cc1C)C)c1cc(C(F)(F)F)c(cc1)CN
• Canonical SMILES: NCc1ccc(cc1C(F)(F)F)n1nc(cc1C)C
• InChI: InChI=1S/C13H14F3N3/c1-8-5-9(2)19(18-8)11-4-3-10(7-17)12(6-11)13(14,15)16/h3-6H,7,17H2,1-2H3
• InChIKey: HVVADCGPMJHVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(trifluoromethyl)phenyl]methanamine
• IUPAC传统名: [4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methanamine
• 别名: [4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(trifluoromethyl)phenyl]methanamine

登记号

• MDL号: MFCD12739104
• PubChem SID: 164319594
• PubChem CID: 43320860

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.57047683
• LogD (pH = 7.4): 0.5298593
• Log P: 2.3936126
• 摩尔折射率: 68.608 cm^3
• 极化性: 25.295418 Å^3
• 极化表面积: 43.84 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): 2.719

产品相关信息

• 纯度: 95%