5-[1-(6-methanesulfonamidopyridin-3-yl)-1H-imidazol-2-yl]thiophene-2-carboxylic acid

• ChemBase编号: 828153
• 分子式: C14H12N4O4S2
• 平均质量: 364.39948
• 单一同位素质量: 364.02999688
• SMILES: c1(n(c2cnc(NS(=O)(=O)C)cc2)ccn1)c1sc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1nccn1c1ccc(nc1)NS(=O)(=O)C
• InChI: InChI=1S/C14H12N4O4S2/c1-24(21,22)17-12-5-2-9(8-16-12)18-7-6-15-13(18)10-3-4-11(23-10)14(19)20/h2-8H,1H3,(H,16,17)(H,19,20)
• InChIKey: KBMVXRIKEYRTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(6-methanesulfonamidopyridin-3-yl)-1H-imidazol-2-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[1-(6-methanesulfonamidopyridin-3-yl)imidazol-2-yl]thiophene-2-carboxylic acid
• 别名: 5-(1-{6-[(methylsulfonyl)amino]pyridin-3-yl}-1H-imidazol-2-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1820164
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.592892
• LogD (pH = 7.4): -2.1088748
• Log P: -0.13298735
• 摩尔折射率: 107.878 cm^3
• 极化性: 35.04274 Å^3
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.02
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 4