5-[1-(5-fluoropyridin-2-yl)-1H-imidazol-2-yl]thiophene-2-carboxylic acid

• ChemBase编号: 864079
• 分子式: C13H8FN3O2S
• 平均质量: 289.2849232
• 单一同位素质量: 289.03212573
• SMILES: n1(c(c2sc(cc2)C(=O)O)ncc1)c1ncc(cc1)F
• Canonical SMILES: Fc1ccc(nc1)n1ccnc1c1ccc(s1)C(=O)O
• InChI: InChI=1S/C13H8FN3O2S/c14-8-1-4-11(16-7-8)17-6-5-15-12(17)9-2-3-10(20-9)13(18)19/h1-7H,(H,18,19)
• InChIKey: JVNDOQRDMTXXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-fluoropyridin-2-yl)-1H-imidazol-2-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[1-(5-fluoropyridin-2-yl)imidazol-2-yl]thiophene-2-carboxylic acid
• 别名: 5-[1-(5-fluoropyridin-2-yl)-1H-imidazol-2-yl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1820898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1212466
• LogD (pH = 7.4): -0.36250615
• Log P: 1.6507281
• 摩尔折射率: 91.4112 cm^3
• 极化性: 26.897026 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.47
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3