3-[1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N,N-dimethylbenzamide

• ChemBase编号: 744306
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: c1(c(c(n(n1)C)C)c1cc(C(=O)N(C)C)ccc1)C(F)(F)F
• Canonical SMILES: CN(C(=O)c1cccc(c1)c1c(C)n(nc1C(F)(F)F)C)C
• InChI: InChI=1S/C15H16F3N3O/c1-9-12(13(15(16,17)18)19-21(9)4)10-6-5-7-11(8-10)14(22)20(2)3/h5-8H,1-4H3
• InChIKey: HRIAHXMEVGLKOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N,N-dimethylbenzamide
• IUPAC传统名: 3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N,N-dimethylbenzamide
• 别名: 3-[1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.809582
• LogD (pH = 7.4): 2.8095837
• Log P: 2.809584
• 摩尔折射率: 89.7208 cm^3
• 极化性: 29.159279 Å^3
• 极化表面积: 38.13 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: 2.17
• LOG S: -3.32
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3