3-(3-{2-[(4Z)-1-(3,4-dimethylphenyl)-3-(13C)methyl-5-oxo-4,5-dihydro(3,4,5-13C3)-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2-hydroxyphenyl)benzoic acid

• ChemBase编号: 167972
• 分子式: C25H22N4O4
• 平均质量: 446.43719935
• 单一同位素质量: 446.17752456
• SMILES: c1(cc(ccc1C)N1N=[13C](/[13C](=N/Nc2cccc(c2O)c2cc(ccc2)C(=O)O)/[13C]1=O)[13CH3])C
• Canonical SMILES: OC(=O)c1cccc(c1)c1cccc(c1O)N/N=[13C]\1/[13C](=NN([13C]1=O)c1ccc(c(c1)C)C)[13CH3]
• InChI: InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22-/i3+1,16+1,22+1,24+1
• InChIKey: XDXWLKQMMKQXPV-PHYJMDTMSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{2-[(4Z)-1-(3,4-dimethylphenyl)-3-(^1^3C)methyl-5-oxo-4,5-dihydro(3,4,5-^1^3C₃)-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2-hydroxyphenyl)benzoic acid
• IUPAC传统名: 3-(3-{2-[(4Z)-1-(3,4-dimethylphenyl)-3-(^1^3C)methyl-5-oxo(3,4,5-^1^3C₃)pyrazol-4-ylidene]hydrazin-1-yl}-2-hydroxyphenyl)benzoic acid
• 别名: 3'-[2-[(2Z)-1-(3,4-Dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid-13C4; SB 497115-13C4; Eltrombopag-13C4

登记号

• PubChem SID: 162262105
• PubChem CID: 46781446

理论计算性质

• Acid pKa: 3.987072
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.5041695
• LogD (pH = 7.4): 2.8513787
• Log P: 6.0262365
• 摩尔折射率: 126.4827 cm^3
• 极化性: 47.734787 Å^3
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - E508002

An agonist of the Thrombopoietin (Tpo) receptor, used as treatment for thrombocytopenia

参考文献

• Bussel, J., et al.: New Eng. J. Med., 357, 2237 (2007)
• Marsilje, T., et al.: Bioorg. Med. Chem. Lett., 18, 5259 (2007)
• Alper, P., et al.: Bioorg. Med. Chem. Lett., 18, 5255 (2007)