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

• ChemBase编号: 355707
• 分子式: C15H14FN3O4
• 平均质量: 319.2877632
• 单一同位素质量: 319.09683416
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)Cc1cc(c(cc1)O)F
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C15H14FN3O4/c16-9-3-8(1-2-13(9)20)4-14(21)19-6-11-10(17-7-18-11)5-12(19)15(22)23/h1-3,7,12,20H,4-6H2,(H,17,18)(H,22,23)
• InChIKey: HEFMSGZIENBJFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2986093
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1803418
• LogD (pH = 7.4): -2.4428134
• Log P: -1.1039338
• 摩尔折射率: 77.3511 cm^3
• 极化性: 29.224981 Å^3
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.03
• LOG S: -2.23
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 3