1-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-pyrazole

• ChemBase编号: 547869
• 分子式: C12H11F3N2O
• 平均质量: 256.2237496
• 单一同位素质量: 256.08234764
• SMILES: c1(c(n(nc1)C(F)F)C)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1cnn(c1C)C(F)F)F
• InChI: InChI=1S/C12H11F3N2O/c1-7-10(6-16-17(7)12(14)15)9-5-8(13)3-4-11(9)18-2/h3-6,12H,1-2H3
• InChIKey: HTDMECALBGPOGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-pyrazole
• IUPAC传统名: 1-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-5-methylpyrazole
• 别名: 1-(difluoromethyl)-4-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.159642
• LogD (pH = 7.4): 3.159681
• Log P: 3.1596816
• 摩尔折射率: 71.9358 cm^3
• 极化性: 23.372574 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.5
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3