5-[2-(benzyloxy)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 581117
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)COCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)COCc1ccccc1
• InChI: InChI=1S/C16H17N3O4/c20-13(9-23-8-11-4-2-1-3-5-11)19-7-6-12-14(18-10-17-12)15(19)16(21)22/h1-5,10,15H,6-9H2,(H,17,18)(H,21,22)
• InChIKey: PPFDQLOLCVGVLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1208422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0060838
• LogD (pH = 7.4): -2.255377
• Log P: -0.9248591
• 摩尔折射率: 81.6481 cm^3
• 极化性: 31.364449 Å^3
• 极化表面积: 95.52 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: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.05
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5