4-methyl-1-(propan-2-yl)-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 95226
• 分子式: C8H11F3N2
• 平均质量: 192.1815496
• 单一同位素质量: 192.08743302
• SMILES: n1c(c(cn1C(C)C)C)C(F)(F)F
• Canonical SMILES: Cc1cn(nc1C(F)(F)F)C(C)C
• InChI: InChI=1S/C8H11F3N2/c1-5(2)13-4-6(3)7(12-13)8(9,10)11/h4-5H,1-3H3
• InChIKey: OXTAAXVCDQASCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-(propan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 1-isopropyl-4-methyl-3-(trifluoromethyl)pyrazole
• 别名: 1-isopropyl-4-methyl-3-(trifluoromethyl)-1H-pyrazole

登记号

• MDL号: MFCD01312028
• PubChem SID: 162081876
• PubChem CID: 2779429

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.951608
• LogD (pH = 7.4): 2.9516091
• Log P: 2.9516091
• 摩尔折射率: 54.7717 cm^3
• 极化性: 15.5868435 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true