4-chloro-6-(4-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-1H-pyrazol-5-yl)benzene-1,3-diol

• ChemBase编号: 4611
• 分子式: C21H23ClN4O4S
• 平均质量: 462.94972
• 单一同位素质量: 462.11285392
• SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCN(CC1)c1cn[nH]c1c1cc(Cl)c(O)cc1O
• Canonical SMILES: Oc1cc(O)c(cc1c1[nH]ncc1N1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C)Cl
• InChI: InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)
• InChIKey: BDFJIEMVNDLSTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-6-(4-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-1H-pyrazol-5-yl)benzene-1,3-diol
• IUPAC传统名: 4-chloro-6-(4-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-2H-pyrazol-3-yl)benzene-1,3-diol
• 别名: 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL

登记号

• PubChem SID: 99443428; 160968043
• PubChem CID: 10095904

理论计算性质

JChem

• Acid pKa: 8.006898
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.112364
• LogD (pH = 7.4): 2.2611377
• Log P: 2.3615155
• 摩尔折射率: 122.6206 cm^3
• 极化性: 47.889587 Å^3
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.49
• LOG S: -3.42
• 溶解度: 1.78e-01 g/l

详细说明

DrugBank - DB06957

Drug information: experimental