1-(6-methanesulfonamidopyridin-3-yl)-1H-indazole-3-carboxylic acid

• ChemBase编号: 538658
• 分子式: C14H12N4O4S
• 平均质量: 332.33448
• 单一同位素质量: 332.05792588
• SMILES: c1(nn(c2c1cccc2)c1cnc(NS(=O)(=O)C)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1cccc2)c1ccc(nc1)NS(=O)(=O)C
• InChI: InChI=1S/C14H12N4O4S/c1-23(21,22)17-12-7-6-9(8-15-12)18-11-5-3-2-4-10(11)13(16-18)14(19)20/h2-8H,1H3,(H,15,17)(H,19,20)
• InChIKey: FLFQKUOFAOYZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methanesulfonamidopyridin-3-yl)-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-(6-methanesulfonamidopyridin-3-yl)indazole-3-carboxylic acid
• 别名: 1-{6-[(methylsulfonyl)amino]pyridin-3-yl}-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1105494
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4900819
• LogD (pH = 7.4): -2.6239882
• Log P: 0.87129974
• 摩尔折射率: 82.4714 cm^3
• 极化性: 33.526737 Å^3
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.53
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 3