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

• ChemBase编号: 440573
• 分子式: C15H15N3O4S
• 平均质量: 333.3623
• 单一同位素质量: 333.07832698
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)Cc1cc(sc1)C(=O)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H15N3O4S/c1-8(19)13-2-9(6-23-13)3-14(20)18-5-11-10(16-7-17-11)4-12(18)15(21)22/h2,6-7,12H,3-5H2,1H3,(H,16,17)(H,21,22)
• InChIKey: XZECHSZGFQUZKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5663981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5344398
• LogD (pH = 7.4): -2.7595985
• Log P: -1.455942
• 摩尔折射率: 82.4465 cm^3
• 极化性: 31.329088 Å^3
• 极化表面积: 103.36 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: -0.49
• LOG S: -2.52
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 4