3-fluoro-4-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}benzoic acid

• ChemBase编号: 691294
• 分子式: C17H15FN4O2
• 平均质量: 326.3250032
• 单一同位素质量: 326.11790396
• SMILES: n1(c(c2nc(ncc2)C(C)C)ncc1)c1c(cc(C(=O)O)cc1)F
• Canonical SMILES: Fc1cc(ccc1n1ccnc1c1ccnc(n1)C(C)C)C(=O)O
• InChI: InChI=1S/C17H15FN4O2/c1-10(2)15-19-6-5-13(21-15)16-20-7-8-22(16)14-4-3-11(17(23)24)9-12(14)18/h3-10H,1-2H3,(H,23,24)
• InChIKey: AWXBFZPQYQAPCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}benzoic acid
• IUPAC传统名: 3-fluoro-4-[2-(2-isopropylpyrimidin-4-yl)imidazol-1-yl]benzoic acid
• 别名: 3-fluoro-4-[2-(2-isopropylpyrimidin-4-yl)-1H-imidazol-1-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.358253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.445603
• LogD (pH = 7.4): 0.6848066
• Log P: 3.4399533
• 摩尔折射率: 106.6987 cm^3
• 极化性: 33.351803 Å^3
• 极化表面积: 80.9 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: 1
• Log P: 4.11
• LOG S: -5.09
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4