1-(4-sulfamoylphenyl)-1H,6H-pyrazolo[3,4-g]indazole-3-carboxamide

• ChemBase编号: 6137
• 分子式: C15H12N6O3S
• 平均质量: 356.35918
• 单一同位素质量: 356.06915927
• SMILES: c1cc(ccc1S(=O)(=O)N)n1c2c(c(n1)C(=O)N)ccc1c2cn[nH]1
• Canonical SMILES: NC(=O)c1nn(c2c1ccc1c2cn[nH]1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7H,(H2,16,22)(H,18,19)(H2,17,23,24)
• InChIKey: HGAKLLFPOGATII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-sulfamoylphenyl)-1H,6H-pyrazolo[3,4-g]indazole-3-carboxamide
• IUPAC传统名: 1-(4-sulfamoylphenyl)-6H-pyrazolo[3,4-g]indazole-3-carboxamide
• 别名: 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE

登记号

• PubChem SID: 99444998; 160969562
• PubChem CID: 5331010

理论计算性质

JChem

• Acid pKa: 10.667062
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.24351205
• LogD (pH = 7.4): 0.24331746
• Log P: 0.24352546
• 摩尔折射率: 91.6268 cm^3
• 极化性: 37.344112 Å^3
• 极化表面积: 149.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.02
• LOG S: -3.14
• 溶解度: 2.61e-01 g/l

详细说明

DrugBank - DB08527

Drug information: experimental