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

• ChemBase编号: 843588
• 分子式: C12H13N5O4
• 平均质量: 291.26272
• 单一同位素质量: 291.09675392
• SMILES: N1(C(=O)Cc2nonc2C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)Cc1nonc1C
• InChI: InChI=1S/C12H13N5O4/c1-6-7(16-21-15-6)3-11(18)17-4-9-8(13-5-14-9)2-10(17)12(19)20/h5,10H,2-4H2,1H3,(H,13,14)(H,19,20)
• InChIKey: AOUKVZLZJOZVPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5124245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9023998
• LogD (pH = 7.4): -4.126925
• Log P: -2.824473
• 摩尔折射率: 69.7439 cm^3
• 极化性: 25.90835 Å^3
• 极化表面积: 125.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.54
• LOG S: -1.32
• 极化表面积: 125.21 Å^2
• 可自由旋转的化学键: 3