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

• ChemBase编号: 701712
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCc1nc2c(nc1O)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C18H17N5O4/c24-14(23-8-7-12-15(20-9-19-12)16(23)18(26)27)6-5-13-17(25)22-11-4-2-1-3-10(11)21-13/h1-4,9,16H,5-8H2,(H,19,20)(H,22,25)(H,26,27)
• InChIKey: DPEYOYRJXQJRPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8798194
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.7955345
• LogD (pH = 7.4): -2.0435572
• Log P: -0.66109216
• 摩尔折射率: 93.168 cm^3
• 极化性: 36.9902 Å^3
• 极化表面积: 132.3 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: 7
• 质子供体: 3
• Log P: 0.27
• LOG S: -3.42
• 极化表面积: 132.3 Å^2
• 可自由旋转的化学键: 4