1-(difluoromethyl)-4-(4-methoxy-2-methylphenyl)-5-methyl-1H-pyrazole

• ChemBase编号: 569041
• 分子式: C13H14F2N2O
• 平均质量: 252.2598664
• 单一同位素质量: 252.10741952
• SMILES: n1(c(c(cn1)c1c(cc(cc1)OC)C)C)C(F)F
• Canonical SMILES: COc1ccc(c(c1)C)c1cnn(c1C)C(F)F
• InChI: InChI=1S/C13H14F2N2O/c1-8-6-10(18-3)4-5-11(8)12-7-16-17(9(12)2)13(14)15/h4-7,13H,1-3H3
• InChIKey: BUKPUUNJDXIDGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-4-(4-methoxy-2-methylphenyl)-5-methyl-1H-pyrazole
• IUPAC传统名: 1-(difluoromethyl)-4-(4-methoxy-2-methylphenyl)-5-methylpyrazole
• 别名: 1-(difluoromethyl)-4-(4-methoxy-2-methylphenyl)-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): 3.530358
• LogD (pH = 7.4): 3.5304003
• Log P: 3.530401
• 摩尔折射率: 76.7606 cm^3
• 极化性: 25.362791 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: 3.36
• LOG S: -3.91
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3