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

• ChemBase编号: 830206
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCC(F)(F)F)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)NCC(F)(F)F)C
• InChI: InChI=1S/C15H16F3N3O/c1-10-7-11(2)21(20-10)8-12-3-5-13(6-4-12)14(22)19-9-15(16,17)18/h3-7H,8-9H2,1-2H3,(H,19,22)
• InChIKey: DQRRFXOVTHHYCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.936296
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.483155
• LogD (pH = 7.4): 2.485888
• Log P: 2.485923
• 摩尔折射率: 88.7404 cm^3
• 极化性: 27.842234 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.73
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5