5-(1,3-benzothiazole-6-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 728643
• 分子式: C15H12N4O3S
• 平均质量: 328.34578
• 单一同位素质量: 328.06301126
• SMILES: N1(C(=O)c2cc3scnc3cc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C15H12N4O3S/c20-14(8-1-2-9-13(3-8)23-7-18-9)19-5-11-10(16-6-17-11)4-12(19)15(21)22/h1-3,6-7,12H,4-5H2,(H,16,17)(H,21,22)
• InChIKey: YQZRHUDYVLHRMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-benzothiazole-6-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(1,3-benzothiazole-6-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(1,3-benzothiazol-6-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6764808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8379243
• LogD (pH = 7.4): -2.0642943
• Log P: -0.7587455
• 摩尔折射率: 82.1731 cm^3
• 极化性: 32.07831 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.21
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2