2,5-二氯-4-[4-[[5-[(5-氯-2,6-二氟 -4-嘧啶基)氨基]-2-磺酸苯基]偶氮]-4,5-二氢-3-甲基-5-氧代-1H-吡唑-1-基]苯磺酸二钠

Benzenesulfonic acid, 2,5-dichloro-4-(4-(2-(5-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-2-sulfophenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-, sodium salt (1:2) · CAS 72379-41-0

中文名: 2,5-二氯-4-[4-[[5-[(5-氯-2,6-二氟 -4-嘧啶基)氨基]-2-磺酸苯基]偶氮]-4,5-二氢-3-甲基-5-氧代-1H-吡唑-1-基]苯磺酸二钠
中文别名: 暂无
英文名: Benzenesulfonic acid, 2,5-dichloro-4-(4-(2-(5-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-2-sulfophenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-, sodium salt (1:2)
CAS: 72379-41-0
CID: 166284
IUPAC 名称: disodium;2,5-dichloro-4-[4-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate

名称与编号

中文名: 2,5-二氯-4-[4-[[5-[(5-氯-2,6-二氟 -4-嘧啶基)氨基]-2-磺酸苯基]偶氮]-4,5-二氢-3-甲基-5-氧代-1H-吡唑-1-基]苯磺酸二钠
中文别名: 暂无
英文名: Benzenesulfonic acid, 2,5-dichloro-4-(4-(2-(5-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-2-sulfophenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-, sodium salt (1:2)
CAS: 72379-41-0
CID: 166284
IUPAC 名称: disodium;2,5-dichloro-4-[4-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate

分子属性

分子式: C20H10Cl3F2N7Na2O7S2
分子量: 714.8 g/mol
精确质量: 712.891216 Da
单同位素质量: 712.891216 Da
XLogP: 暂无
极性表面积: 226 Å²
氢键供体: 1
氢键受体: 15
可旋转键: 5
重原子数: 43
净电荷: 0
结构复杂度: 1250

结构标识

InChIKey: HQDXRVBGELSFMO-UHFFFAOYSA-L
SMILES: CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=C(C(=NC(=N3)F)F)Cl)S(=O)(=O)[O-])C4=CC(=C(C=C4Cl)S(=O)(=O)[O-])Cl.[Na+].[Na+]
InChI: InChI=1S/C20H12Cl3F2N7O7S2.2Na/c1-7-16(19(33)32(31-7)12-5-10(22)14(6-9(12)21)41(37,38)39)30-29-11-4-8(2-3-13(11)40(34,35)36)26-18-15(23)17(24)27-20(25)28-18;;/h2-6,16H,1H3,(H,26,27,28)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2