3,5-dimethyl-1-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazol-4-amine

• ChemBase编号: 122130
• 分子式: C13H14F3N3O
• 平均质量: 285.2649696
• 单一同位素质量: 285.10889674
• SMILES: n1(nc(c(c1C)N)C)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1nn(c(c1N)C)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O/c1-8-12(17)9(2)19(18-8)7-20-11-5-3-4-10(6-11)13(14,15)16/h3-6H,7,17H2,1-2H3
• InChIKey: WFAGMVBFZAUKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazol-4-amine
• IUPAC传统名: 3,5-dimethyl-1-[3-(trifluoromethyl)phenoxymethyl]pyrazol-4-amine
• 别名: 3,5-dimethyl-1-((3-(trifluoromethyl)phenoxy)methyl)-1H-pyrazol-4-amine

登记号

• PubChem SID: 162216483
• PubChem CID: 7017259

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5345504
• LogD (pH = 7.4): 2.5351033
• Log P: 2.5351105
• 摩尔折射率: 80.7384 cm^3
• 极化性: 25.061502 Å^3
• 极化表面积: 53.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true