5-(5-chloro-2,4-dihydroxyphenyl)-N-[(4-sulfamoylphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 4154
• 分子式: C17H15ClN4O5S
• 平均质量: 422.8428
• 单一同位素质量: 422.04516828
• SMILES: Clc1c(cc(O)c(c1)c1[nH]ncc1C(=O)NCc1ccc(cc1)S(=O)(=O)N)O
• Canonical SMILES: O=C(c1cn[nH]c1c1cc(Cl)c(cc1O)O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27)
• InChIKey: OOHYJGNSESWEFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-2,4-dihydroxyphenyl)-N-[(4-sulfamoylphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(5-chloro-2,4-dihydroxyphenyl)-N-[(4-sulfamoylphenyl)methyl]-2H-pyrazole-4-carboxamide
• 别名: N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE

登记号

• PubChem SID: 160967586; 46506992
• PubChem CID: 5327104

理论计算性质

JChem

• Acid pKa: 7.5438747
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 1.242512
• LogD (pH = 7.4): 0.99009126
• Log P: 1.2463906
• 摩尔折射率: 104.2713 cm^3
• 极化性: 40.81333 Å^3
• 极化表面积: 158.4 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: 1.99
• LOG S: -3.95
• 溶解度: 4.73e-02 g/l

详细说明

DrugBank - DB04588

Drug information: experimental