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

• ChemBase编号: 546905
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cc(no1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H16N4O3/c22-17(23)16-15-13(18-10-19-15)6-7-21(16)9-12-8-14(20-24-12)11-4-2-1-3-5-11/h1-5,8,10,16H,6-7,9H2,(H,18,19)(H,22,23)
• InChIKey: RITOBPIGDXRMRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6383607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31635162
• LogD (pH = 7.4): -0.48549283
• Log P: 0.31530622
• 摩尔折射率: 87.0072 cm^3
• 极化性: 34.10674 Å^3
• 极化表面积: 95.25 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: -0.19
• LOG S: -3.47
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4