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

• ChemBase编号: 608093
• 分子式: C13H13ClN4O4
• 平均质量: 324.71972
• 单一同位素质量: 324.0625326
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCc1cc(no1)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C13H13ClN4O4/c14-9-5-7(22-17-9)1-2-10(19)18-4-3-8-11(16-6-15-8)12(18)13(20)21/h5-6,12H,1-4H2,(H,15,16)(H,20,21)
• InChIKey: SOHDQGMCPIXHKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2228885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3195276
• LogD (pH = 7.4): -2.569573
• Log P: -1.2377875
• 摩尔折射率: 77.2446 cm^3
• 极化性: 28.819883 Å^3
• 极化表面积: 112.32 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: -0.95
• LOG S: -2.06
• 极化表面积: 112.32 Å^2
• 可自由旋转的化学键: 4