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

• ChemBase编号: 788390
• 分子式: C18H18N6O4
• 平均质量: 382.37332
• 单一同位素质量: 382.13895309
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCCc1nc(no1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N6O4/c25-14(24-8-6-12-15(21-10-20-12)16(24)18(26)27)5-1-4-13-22-17(23-28-13)11-3-2-7-19-9-11/h2-3,7,9-10,16H,1,4-6,8H2,(H,20,21)(H,26,27)
• InChIKey: WROQUHNHWCQKRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butanoyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butanoyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8836718
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2342689
• LogD (pH = 7.4): -2.46017
• Log P: -1.1625491
• 摩尔折射率: 107.8017 cm^3
• 极化性: 37.06249 Å^3
• 极化表面积: 138.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.19
• 极化表面积: 138.1 Å^2
• 可自由旋转的化学键: 6