3-[1-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]-N,N-dimethylaniline

• ChemBase编号: 840720
• 分子式: C13H15F2N3
• 平均质量: 251.2751064
• 单一同位素质量: 251.12340394
• SMILES: n1(ncc(c1C)c1cc(N(C)C)ccc1)C(F)F
• Canonical SMILES: CN(c1cccc(c1)c1cnn(c1C)C(F)F)C
• InChI: InChI=1S/C13H15F2N3/c1-9-12(8-16-18(9)13(14)15)10-5-4-6-11(7-10)17(2)3/h4-8,13H,1-3H3
• InChIKey: KHTSHLHETNVOHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]-N,N-dimethylaniline
• IUPAC传统名: 3-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-N,N-dimethylaniline
• 别名: 3-[1-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1555078
• LogD (pH = 7.4): 3.280838
• Log P: 3.2826946
• 摩尔折射率: 79.6848 cm^3
• 极化性: 25.88861 Å^3
• 极化表面积: 21.06 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: 1
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.77
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3