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

• ChemBase编号: 472368
• 分子式: C17H16N6O4
• 平均质量: 368.34674
• 单一同位素质量: 368.12330302
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCc1nc(no1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1C(=O)O)nc[nH]2)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H16N6O4/c24-13(23-8-5-11-14(20-9-19-11)15(23)17(25)26)2-1-12-21-16(22-27-12)10-3-6-18-7-4-10/h3-4,6-7,9,15H,1-2,5,8H2,(H,19,20)(H,25,26)
• InChIKey: SUUFLHHJHNUGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{3-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-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: 3.5515704
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6486217
• LogD (pH = 7.4): -2.879878
• Log P: -1.5656283
• 摩尔折射率: 103.2007 cm^3
• 极化性: 35.234814 Å^3
• 极化表面积: 138.1 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: 8
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.74
• 极化表面积: 138.1 Å^2
• 可自由旋转的化学键: 5