4-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-4H-1,2,4-triazole

• ChemBase编号: 176937
• 分子式: C15H17Cl2N3O2
• 平均质量: 342.22038
• 单一同位素质量: 341.06978216
• SMILES: C1(COC(O1)(c1c(cc(cc1)Cl)Cl)Cn1cnnc1)CCC
• Canonical SMILES: CCCC1COC(O1)(Cn1cnnc1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-9-18-19-10-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
• InChIKey: NZEKXQPHAKNDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1,2,4-triazole
• 别名: 4-[[2-(2,4-Dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-4H-1,2,4-triazole; Propiconazole-4H-1,2,4-triazole

登记号

• CAS号: 221132-58-7
• PubChem SID: 164232847
• PubChem CID: 60132952

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7286844
• LogD (pH = 7.4): 3.7289345
• Log P: 3.7289379
• 摩尔折射率: 86.8549 cm^3
• 极化性: 33.14423 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P770120

Propiconazole-4H-1,2,4-triazole is an impurity of Propiconazole (P770100).

参考文献

• Godefroi, E.F., et al.: J. Med. Chem., 12, 784 (1969)
• Buchel, K.H., et al.: Arzneim.-Forsch., 22, 1260 (1969)