3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide

• ChemBase编号: 95749
• 分子式: C15H10ClF6N3O
• 平均质量: 397.7028192
• 单一同位素质量: 397.04165896
• SMILES: n1c(c(c(n1C)Cl)/C=C/C(=O)Nc1ccc(cc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)/C=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C15H10ClF6N3O/c1-25-13(16)10(12(24-25)15(20,21)22)6-7-11(26)23-9-4-2-8(3-5-9)14(17,18)19/h2-7H,1H3,(H,23,26)
• InChIKey: KGFLWSSUVPLRIS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00209290
• PubChem SID: 162082398
• PubChem CID: 5709201

理论计算性质

• Acid pKa: 14.517086
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4588504
• LogD (pH = 7.4): 4.458851
• Log P: 4.458851
• 摩尔折射率: 96.6219 cm^3
• 极化性: 29.678038 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