1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine

• ChemBase编号: 98722
• 分子式: C11H10F3N3
• 平均质量: 241.2124096
• 单一同位素质量: 241.082682
• SMILES: n1c(c(c(n1C)N)c1ccccc1)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1N)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3/c1-17-10(15)8(7-5-3-2-4-6-7)9(16-17)11(12,13)14/h2-6H,15H2,1H3
• InChIKey: KCCKFLAAEZFOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
• IUPAC传统名: 2-methyl-4-phenyl-5-(trifluoromethyl)pyrazol-3-amine
• 别名: 1-Methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine; 5-Amino-1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazole; 1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-amine

登记号

• CAS号: 63156-74-1
• MDL号: MFCD01764770
• PubChem SID: 162085102
• PubChem CID: 2740916

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5723615
• LogD (pH = 7.4): 2.5723946
• Log P: 2.572395
• 摩尔折射率: 69.653 cm^3
• 极化性: 22.003647 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 85.5-88.5°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%