5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(piperazin-1-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 4612
• 分子式: C16H20ClN5O3
• 平均质量: 365.8147
• 单一同位素质量: 365.12546721
• SMILES: C1CN(CCN1)c1c(C(=O)NCC)n[nH]c1c1cc(Cl)c(O)cc1O
• Canonical SMILES: CCNC(=O)c1n[nH]c(c1N1CCNCC1)c1cc(Cl)c(cc1O)O
• InChI: InChI=1S/C16H20ClN5O3/c1-2-19-16(25)14-15(22-5-3-18-4-6-22)13(20-21-14)9-7-10(17)12(24)8-11(9)23/h7-8,18,23-24H,2-6H2,1H3,(H,19,25)(H,20,21)
• InChIKey: SORAKBHHTGVZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(piperazin-1-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(piperazin-1-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE

登记号

• PubChem SID: 99443429; 160968044
• PubChem CID: 6102788

理论计算性质

JChem

• Acid pKa: 7.9106483
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.6187804
• LogD (pH = 7.4): -0.058887307
• Log P: 0.26906008
• 摩尔折射率: 97.0614 cm^3
• 极化性: 37.03042 Å^3
• 极化表面积: 113.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.45
• LOG S: -2.96
• 溶解度: 4.04e-01 g/l

详细说明

DrugBank - DB06958

Drug information: experimental