2-[(E)-2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-yl]diazen-1-yl]-4-sulfobenzoic acid

• ChemBase编号: 3120
• 分子式: C18H16N4O9S2
• 平均质量: 496.47104
• 单一同位素质量: 496.03587011
• SMILES: Cc1cc(ccc1n1nc(C)c(/N=N/c2cc(ccc2C(=O)O)S(=O)(=O)O)c1O)S(=O)(=O)O
• Canonical SMILES: Cc1cc(ccc1n1nc(c(c1O)/N=N/c1cc(ccc1C(=O)O)S(=O)(=O)O)C)S(=O)(=O)O
• InChI: InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+
• InChIKey: NOQURKNIKJDEPW-FMQUCBEESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-yl]diazen-1-yl]-4-sulfobenzoic acid
• IUPAC传统名: 2-[(E)-2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)pyrazol-4-yl]diazen-1-yl]-4-sulfobenzoic acid
• 别名: 2-[5-Hydroxy-3-Methyl-1-(2-Methyl-4-Sulfo-Phenyl)-1h-Pyrazol-4-Ylazo]-4-Sulfo-Benzoic Acid

登记号

• PubChem SID: 160966564; 46507723
• PubChem CID: 5478860

理论计算性质

JChem

• Acid pKa: -2.8176517
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): -4.6345162
• LogD (pH = 7.4): -6.885476
• Log P: -1.8751702
• 摩尔折射率: 118.1068 cm^3
• 极化性: 44.594856 Å^3
• 极化表面积: 208.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.35
• LOG S: -3.5
• 溶解度: 1.56e-01 g/l

详细说明

DrugBank - DB03442

Drug information: experimental