2,6-dichloro-4-(4-{1-[2-(2,6-dichlorophenyl)hydrazin-1-ylidene]ethyl}-1,3-thiazol-2-yl)pyridine

• ChemBase编号: 86600
• 分子式: C16H10Cl4N4S
• 平均质量: 432.1544
• 单一同位素质量: 429.93802806
• SMILES: n1c(c2cc(nc(c2)Cl)Cl)scc1/C(=N/Nc1c(cccc1Cl)Cl)/C
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1scc(n1)/C(=N/Nc1c(Cl)cccc1Cl)/C
• InChI: InChI=1S/C16H10Cl4N4S/c1-8(23-24-15-10(17)3-2-4-11(15)18)12-7-25-16(21-12)9-5-13(19)22-14(20)6-9/h2-7,24H,1H3
• InChIKey: KCPAPQBDSHWSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-4-(4-{1-[2-(2,6-dichlorophenyl)hydrazin-1-ylidene]ethyl}-1,3-thiazol-2-yl)pyridine
• IUPAC传统名: 2,6-dichloro-4-(4-{1-[2-(2,6-dichlorophenyl)hydrazin-1-ylidene]ethyl}-1,3-thiazol-2-yl)pyridine
• 别名: 1-[2-(2,6-dichloro-4-pyridyl)-1,3-thiazol-4-yl]ethan-1-one 1-(2,6-dichlorophenyl)hydrazone

登记号

• MDL号: MFCD00203776
• PubChem SID: 162073716
• PubChem CID: 5917485

理论计算性质

• Acid pKa: 12.586215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.3535585
• LogD (pH = 7.4): 6.3539047
• Log P: 6.354032
• 摩尔折射率: 117.3214 cm^3
• 极化性: 40.355434 Å^3
• 极化表面积: 50.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false