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

• ChemBase编号: 588852
• 分子式: C11H13N5O3
• 平均质量: 263.25262
• 单一同位素质量: 263.1018393
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1nonc1C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1nonc1C
• InChI: InChI=1S/C11H13N5O3/c1-6-8(15-19-14-6)3-16-4-9-7(12-5-13-9)2-10(16)11(17)18/h5,10H,2-4H2,1H3,(H,12,13)(H,17,18)
• InChIKey: COIAXTYKJXSUNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1032399
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6841927
• LogD (pH = 7.4): -3.7470143
• Log P: -2.701463
• 摩尔折射率: 65.2132 cm^3
• 极化性: 24.289066 Å^3
• 极化表面积: 108.14 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: -1.34
• LOG S: -3.36
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 3