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

• ChemBase编号: 95744
• 分子式: C15H13ClF3N3O
• 平均质量: 343.7314296
• 单一同位素质量: 343.06992439
• SMILES: n1c(c(c(n1C)Cl)/C=C/C(=O)Nc1cccc(c1)C)C(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C)/C=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C15H13ClF3N3O/c1-9-4-3-5-10(8-9)20-12(23)7-6-11-13(15(17,18)19)21-22(2)14(11)16/h3-8H,1-2H3,(H,20,23)
• InChIKey: RWXMOHOTGKIBCM-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-(3-methylphenyl)prop-2-enamide
• IUPAC传统名: 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(3-methylphenyl)prop-2-enamide
• 别名: 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-(3-methylphenyl)acrylamide

登记号

• MDL号: MFCD01312360
• PubChem SID: 162082393
• PubChem CID: 5709197

理论计算性质

• Acid pKa: 14.590283
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0944233
• LogD (pH = 7.4): 4.094424
• Log P: 4.094424
• 摩尔折射率: 95.6894 cm^3
• 极化性: 29.913328 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true