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

• ChemBase编号: 95750
• 分子式: C15H11ClF3N3O3
• 平均质量: 373.7143496
• 单一同位素质量: 373.04410357
• SMILES: n1c(c(c(n1C)Cl)/C=C/C(=O)Nc1ccc2c(c1)OCO2)C(F)(F)F
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)/C=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C15H11ClF3N3O3/c1-22-14(16)9(13(21-22)15(17,18)19)3-5-12(23)20-8-2-4-10-11(6-8)25-7-24-10/h2-6H,7H2,1H3,(H,20,23)
• InChIKey: VRDVABLBFCLECV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00209276
• PubChem SID: 162082399
• PubChem CID: 5709202

理论计算性质

• Acid pKa: 14.596016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2042356
• LogD (pH = 7.4): 3.2042358
• Log P: 3.2042358
• 摩尔折射率: 96.4151 cm^3
• 极化性: 30.808388 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true