N-(4-{3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enoyl}phenyl)acetamide

• ChemBase编号: 95730
• 分子式: C16H13ClF3N3O2
• 平均质量: 371.7415296
• 单一同位素质量: 371.06483901
• SMILES: n1c(c(c(n1C)Cl)/C=C/C(=O)c1ccc(cc1)NC(=O)C)C(F)(F)F
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C16H13ClF3N3O2/c1-9(24)21-11-5-3-10(4-6-11)13(25)8-7-12-14(16(18,19)20)22-23(2)15(12)17/h3-8H,1-2H3,(H,21,24)
• InChIKey: FFUIDYNAKXSQNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enoyl}phenyl)acetamide
• IUPAC传统名: N-(4-{3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoyl}phenyl)acetamide
• 别名: N1-(4-{3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acryloyl}phenyl)acetamide

登记号

• MDL号: MFCD00205042
• PubChem SID: 162082379
• PubChem CID: 5709194

理论计算性质

• Acid pKa: 13.764347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1386497
• LogD (pH = 7.4): 3.1386497
• Log P: 3.13865
• 摩尔折射率: 101.051 cm^3
• 极化性: 31.944695 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true