N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(trifluoromethyl)benzamide

• ChemBase编号: 538115
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: c1(C(N(C(=O)c2c(C(F)(F)F)cccc2)C)C)c([nH]nc1C)C
• Canonical SMILES: CN(C(c1c(C)n[nH]c1C)C)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c1-9-14(10(2)21-20-9)11(3)22(4)15(23)12-7-5-6-8-13(12)16(17,18)19/h5-8,11H,1-4H3,(H,20,21)
• InChIKey: IAOSFKSPINNKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(trifluoromethyl)benzamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.012172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9225407
• LogD (pH = 7.4): 2.9252162
• Log P: 2.9252503
• 摩尔折射率: 83.3635 cm^3
• 极化性: 29.714632 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.75
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4