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

• ChemBase编号: 607098
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1nc(oc1C)c1sccc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C16H16N4O3S/c1-9-11(19-15(23-9)12-3-2-6-24-12)7-20-5-4-10-13(18-8-17-10)14(20)16(21)22/h2-3,6,8,14H,4-5,7H2,1H3,(H,17,18)(H,21,22)
• InChIKey: OXUAOUCTPYLEHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -4.25
• 极化表面积: 95.25 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 1.0173678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14607443
• LogD (pH = 7.4): -0.7991426
• Log P: -0.14554971
• 摩尔折射率: 98.2519 cm^3
• 极化性: 33.935352 Å^3
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4