2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid

• ChemBase编号: 798678
• 分子式: C13H10Cl2F3N3O3
• 平均质量: 384.1380096
• 单一同位素质量: 383.00513122
• SMILES: C(=O)(C(Cc1c(cc(c(c1)n1nc(n(c1=O)C(F)F)C)F)Cl)Cl)O
• Canonical SMILES: OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
• InChI: InChI=1S/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16/h3-4,8,12H,2H2,1H3,(H,22,23)
• InChIKey: YHKBGVDUSSWOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid
• IUPAC传统名: carfentrazone
• 别名: 2-chloro-3-(2-chloro-5-(4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl)-4-fluorophenyl)propanoic acid

登记号

• CAS号: 128621-72-7

理论计算性质

• Acid pKa: 3.198053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5056782
• LogD (pH = 7.4): 0.3390151
• Log P: 3.7847998
• 摩尔折射率: 78.2185 cm^3
• 极化性: 29.554735 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%