1-(difluoromethyl)-4-(3,5-dimethoxyphenyl)-3-methyl-1H-pyrazole

• ChemBase编号: 719258
• 分子式: C13H14F2N2O2
• 平均质量: 268.2592664
• 单一同位素质量: 268.10233414
• SMILES: n1(nc(c(c1)c1cc(cc(c1)OC)OC)C)C(F)F
• Canonical SMILES: COc1cc(OC)cc(c1)c1cn(nc1C)C(F)F
• InChI: InChI=1S/C13H14F2N2O2/c1-8-12(7-17(16-8)13(14)15)9-4-10(18-2)6-11(5-9)19-3/h4-7,13H,1-3H3
• InChIKey: PPYMIQPUHIQJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-4-(3,5-dimethoxyphenyl)-3-methyl-1H-pyrazole
• IUPAC传统名: 1-(difluoromethyl)-4-(3,5-dimethoxyphenyl)-3-methylpyrazole
• 别名: 1-(difluoromethyl)-4-(3,5-dimethoxyphenyl)-3-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7910025
• LogD (pH = 7.4): 2.7911158
• Log P: 2.7911172
• 摩尔折射率: 77.6244 cm^3
• 极化性: 26.155546 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.29
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 4