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

• ChemBase编号: 330133
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: n1[nH]c(c(c1C)CCNC(=O)Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C(Cc1cccc(c1)C(F)(F)F)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H18F3N3O/c1-10-14(11(2)22-21-10)6-7-20-15(23)9-12-4-3-5-13(8-12)16(17,18)19/h3-5,8H,6-7,9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: QIGJMNLDNDOZSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.895285
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5504327
• LogD (pH = 7.4): 2.553783
• Log P: 2.5538259
• 摩尔折射率: 82.8544 cm^3
• 极化性: 29.914986 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.54
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6