2-chloro-6-(4-chlorophenoxy)-4-{4-methyl-5-[1-(2-phenylhydrazin-1-ylidene)ethyl]-1,3-thiazol-2-yl}pyridine

• ChemBase编号: 86708
• 分子式: C23H18Cl2N4OS
• 平均质量: 469.38622
• 单一同位素质量: 468.05783758
• SMILES: s1c(c(nc1c1cc(nc(c1)Cl)Oc1ccc(cc1)Cl)C)/C(=N/Nc1ccccc1)/C
• Canonical SMILES: Clc1nc(Oc2ccc(cc2)Cl)cc(c1)c1sc(c(n1)C)/C(=N/Nc1ccccc1)/C
• InChI: InChI=1S/C23H18Cl2N4OS/c1-14-22(15(2)28-29-18-6-4-3-5-7-18)31-23(26-14)16-12-20(25)27-21(13-16)30-19-10-8-17(24)9-11-19/h3-13,29H,1-2H3
• InChIKey: DAXGRRHAZMMKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-(4-chlorophenoxy)-4-{4-methyl-5-[1-(2-phenylhydrazin-1-ylidene)ethyl]-1,3-thiazol-2-yl}pyridine
• IUPAC传统名: 2-chloro-6-(4-chlorophenoxy)-4-{4-methyl-5-[1-(2-phenylhydrazin-1-ylidene)ethyl]-1,3-thiazol-2-yl}pyridine
• 别名: 1-{2-[2-chloro-6-(4-chlorophenoxy)-4-pyridyl]-4-methyl-1,3-thiazol-5-yl}ethan-1-one 1-phenylhydrazone

登记号

• MDL号: MFCD00221361
• PubChem SID: 162073824
• PubChem CID: 9583138

理论计算性质

• Acid pKa: 15.734539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.8960104
• LogD (pH = 7.4): 6.89827
• Log P: 6.8984694
• 摩尔折射率: 137.9524 cm^3
• 极化性: 48.510445 Å^3
• 极化表面积: 59.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false