2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase编号: 780782
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: n1(nc(cc1C)C)CC(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c1-10-6-11(2)21(20-10)9-14(22)19-8-12-4-3-5-13(7-12)23-15(16,17)18/h3-7H,8-9H2,1-2H3,(H,19,22)
• InChIKey: NJYBQPBOIZYAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(trifluoromethoxy)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.279766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7798214
• LogD (pH = 7.4): 2.7823064
• Log P: 2.7823389
• 摩尔折射率: 85.189 cm^3
• 极化性: 28.866528 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.81
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5