3-(3-amino-6-methoxy-1H-indazol-1-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase编号: 469899
• 分子式: C18H20N4O5S
• 平均质量: 404.4402
• 单一同位素质量: 404.11544076
• SMILES: n1(nc(c2c1cc(cc2)OC)N)c1cc(S(=O)(=O)NC(C)C)cc(C(=O)O)c1
• Canonical SMILES: COc1ccc2c(c1)n(nc2N)c1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C18H20N4O5S/c1-10(2)21-28(25,26)14-7-11(18(23)24)6-12(8-14)22-16-9-13(27-3)4-5-15(16)17(19)20-22/h4-10,21H,1-3H3,(H2,19,20)(H,23,24)
• InChIKey: MPJXPQZEERAMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-amino-6-methoxy-1H-indazol-1-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(3-amino-6-methoxyindazol-1-yl)-5-(isopropylsulfamoyl)benzoic acid
• 别名: 3-(3-amino-6-methoxy-1H-indazol-1-yl)-5-[(isopropylamino)sulfonyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.636954
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.05847039
• LogD (pH = 7.4): -1.3944283
• Log P: 1.7490159
• 摩尔折射率: 105.7027 cm^3
• 极化性: 41.70276 Å^3
• 极化表面积: 136.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.34
• LOG S: -4.15
• 极化表面积: 136.54 Å^2
• 可自由旋转的化学键: 5