2-{4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 468353
• 分子式: C12H10F3N3O
• 平均质量: 269.2225096
• 单一同位素质量: 269.07759662
• SMILES: n1(ncc(c1)c1ccc(C(F)(F)F)cc1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ncc(c1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O/c13-12(14,15)10-3-1-8(2-4-10)9-5-17-18(6-9)7-11(16)19/h1-6H,7H2,(H2,16,19)
• InChIKey: HOIWMWPKNRLZJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: 2-{4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl}acetamide
• 别名: 2-{4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.869446
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.597174
• LogD (pH = 7.4): 1.5972198
• Log P: 1.5972204
• 摩尔折射率: 73.9781 cm^3
• 极化性: 24.043764 Å^3
• 极化表面积: 60.91 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: 1.79
• LOG S: -2.69
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 4