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

• ChemBase编号: 430244
• 分子式: C14H16N4O3S2
• 平均质量: 352.43184
• 单一同位素质量: 352.06638239
• SMILES: N1(C(=O)Cc2nc(sc2)SCC)C(Cc2c(C1)[nH]cn2)C(=O)O
• Canonical SMILES: CCSc1nc(cs1)CC(=O)N1Cc2c(CC1C(=O)O)nc[nH]2
• InChI: InChI=1S/C14H16N4O3S2/c1-2-22-14-17-8(6-23-14)3-12(19)18-5-10-9(15-7-16-10)4-11(18)13(20)21/h6-7,11H,2-5H2,1H3,(H,15,16)(H,20,21)
• InChIKey: FZQLNNLTZOZROZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3615413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20331244
• LogD (pH = 7.4): -1.3198111
• Log P: -0.14665145
• 摩尔折射率: 86.8542 cm^3
• 极化性: 33.4477 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.04
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5