N-(4-acetylphenyl)-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 4610
• 分子式: C18H14ClN3O4
• 平均质量: 371.77446
• 单一同位素质量: 371.06728362
• SMILES: O=C(C)c1ccc(cc1)NC(=O)c1cn[nH]c1c1cc(Cl)c(O)cc1O
• Canonical SMILES: O=C(c1cn[nH]c1c1cc(Cl)c(cc1O)O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)
• InChIKey: BTTFXKUTBNGQTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-acetylphenyl)-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(4-acetylphenyl)-3-(5-chloro-2,4-dihydroxyphenyl)-2H-pyrazole-4-carboxamide
• 别名: N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE

登记号

• PubChem SID: 99443427; 160968042
• PubChem CID: 5327103

理论计算性质

JChem

• Acid pKa: 7.52771
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.4870665
• LogD (pH = 7.4): 2.23492
• Log P: 2.4911027
• 摩尔折射率: 99.462 cm^3
• 极化性: 37.54799 Å^3
• 极化表面积: 115.31 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: 3.35
• LOG S: -4.11
• 溶解度: 2.86e-02 g/l

详细说明

DrugBank - DB06956

Drug information: experimental