3-{2-[2-(ethylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}-4-fluorobenzoic acid

• ChemBase编号: 852694
• 分子式: C16H13FN4O2S
• 平均质量: 344.3634232
• 单一同位素质量: 344.0743249
• SMILES: n1(c(c2cnc(nc2)SCC)ncc1)c1cc(C(=O)O)ccc1F
• Canonical SMILES: CCSc1ncc(cn1)c1nccn1c1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C16H13FN4O2S/c1-2-24-16-19-8-11(9-20-16)14-18-5-6-21(14)13-7-10(15(22)23)3-4-12(13)17/h3-9H,2H2,1H3,(H,22,23)
• InChIKey: KDEWRFMFGRNPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(ethylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}-4-fluorobenzoic acid
• IUPAC传统名: 3-{2-[2-(ethylsulfanyl)pyrimidin-5-yl]imidazol-1-yl}-4-fluorobenzoic acid
• 别名: 3-{2-[2-(ethylthio)pyrimidin-5-yl]-1H-imidazol-1-yl}-4-fluorobenzoic acid

理论计算性质

JChem

• Acid pKa: 4.0903997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8482276
• LogD (pH = 7.4): 0.31036878
• Log P: 2.0498605
• 摩尔折射率: 110.7476 cm^3
• 极化性: 34.66956 Å^3
• 极化表面积: 80.9 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: 1
• Log P: 4.14
• LOG S: -5.25
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5