5-[2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole

• ChemBase编号: 81624
• 分子式: C15H12Cl2N4O
• 平均质量: 335.18798
• 单一同位素质量: 334.03881638
• SMILES: n1(c(c(c(n1)C)/C=C/c1nc(no1)c1ccc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)/C=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C15H12Cl2N4O/c1-9-12(14(17)21(2)19-9)7-8-13-18-15(20-22-13)10-3-5-11(16)6-4-10/h3-8H,1-2H3
• InChIKey: ZLOJQMNHRQJVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
• 别名: 5-[2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)vinyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole

登记号

• MDL号: MFCD00122291
• PubChem SID: 162068743
• PubChem CID: 5708846

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.272773
• LogD (pH = 7.4): 4.2729864
• Log P: 4.2729893
• 摩尔折射率: 110.0477 cm^3
• 极化性: 33.0407 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true