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

• ChemBase编号: 538379
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: C1(c2c([nH]cn2)CCN1Cc1sc(nc1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H18N4O2S/c1-11-4-2-3-5-13(11)17-19-8-12(25-17)9-22-7-6-14-15(21-10-20-14)16(22)18(23)24/h2-5,8,10,16H,6-7,9H2,1H3,(H,20,21)(H,23,24)
• InChIKey: GQZMNSRYSVWRNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.6391088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6047343
• LogD (pH = 7.4): 0.41314
• Log P: 0.7092644
• 摩尔折射率: 106.0588 cm^3
• 极化性: 36.995537 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -5.41
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4