1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 573882
• 分子式: C17H21N5O5
• 平均质量: 375.37914
• 单一同位素质量: 375.1542688
• SMILES: c1(=O)n(c2c(n1Cc1nc(no1)COC)cc(C(=O)O)cn2)C(CC)CC
• Canonical SMILES: COCc1noc(n1)Cn1c(=O)n(c2c1cc(cn2)C(=O)O)C(CC)CC
• InChI: InChI=1S/C17H21N5O5/c1-4-11(5-2)22-15-12(6-10(7-18-15)16(23)24)21(17(22)25)8-14-19-13(9-26-3)20-27-14/h6-7,11H,4-5,8-9H2,1-3H3,(H,23,24)
• InChIKey: OPFSZCGWHLQHBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxo-3-(pentan-3-yl)imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-(1-ethylpropyl)-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.71805
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.67578584
• LogD (pH = 7.4): -0.8749352
• Log P: 2.4582314
• 摩尔折射率: 95.4883 cm^3
• 极化性: 35.503628 Å^3
• 极化表面积: 121.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.05
• 极化表面积: 125.27 Å^2
• 可自由旋转的化学键: 8