N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide

• ChemBase编号: 5760
• 分子式: C14H12N4O3S
• 平均质量: 316.33508
• 单一同位素质量: 316.06301126
• SMILES: N(C(=O)c1c2ccccc2[nH]n1)c1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H12N4O3S/c15-22(20,21)10-7-5-9(6-8-10)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h1-8H,(H,16,19)(H,17,18)(H2,15,20,21)
• InChIKey: MNHPHKFLWAPNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide
• IUPAC传统名: N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide
• 别名: N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide

登记号

• PubChem SID: 99444604; 160969187
• PubChem CID: 9926933

理论计算性质

JChem

• Acid pKa: 9.320502
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3800111
• LogD (pH = 7.4): 1.3751428
• Log P: 1.3800735
• 摩尔折射率: 83.3925 cm^3
• 极化性: 32.544205 Å^3
• 极化表面积: 117.94 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: 1.83
• LOG S: -4.08
• 溶解度: 2.66e-02 g/l

详细说明

DrugBank - DB08133

Drug information: experimental