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

• ChemBase编号: 571665
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCc1c(onc1C)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1C(=O)O)nc[nH]2)CCc1c(C)noc1C
• InChI: InChI=1S/C15H18N4O4/c1-8-10(9(2)23-18-8)3-4-12(20)19-6-5-11-13(17-7-16-11)14(19)15(21)22/h7,14H,3-6H2,1-2H3,(H,16,17)(H,21,22)
• InChIKey: AYFVSFWKUQYISG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4740338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5592995
• LogD (pH = 7.4): -2.8117652
• Log P: -1.4762145
• 摩尔折射率: 81.0882 cm^3
• 极化性: 30.269024 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: -0.63
• LOG S: -2.29
• 极化表面积: 112.32 Å^2
• 可自由旋转的化学键: 4