2-(1-benzothiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 856457
• 分子式: C15H13N3O2S
• 平均质量: 299.34762
• 单一同位素质量: 299.07284767
• SMILES: c1(nc2C(C(=O)O)NCCc2[nH]1)c1csc2c1cccc2
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1csc2c1cccc2
• InChI: InChI=1S/C15H13N3O2S/c19-15(20)13-12-10(5-6-16-13)17-14(18-12)9-7-21-11-4-2-1-3-8(9)11/h1-4,7,13,16H,5-6H2,(H,17,18)(H,19,20)
• InChIKey: ACDXKCQKXZDQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzothiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 2-(1-benzothiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 2-(1-benzothien-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2367902
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.016103216
• LogD (pH = 7.4): -0.51551795
• Log P: 0.006208644
• 摩尔折射率: 89.4579 cm^3
• 极化性: 32.17021 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.36
• LOG S: -5.47
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2