ethyl 1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazole-2-carboxylate

• ChemBase编号: 485660
• 分子式: C16H15FN4O2
• 平均质量: 314.3143032
• 单一同位素质量: 314.11790396
• SMILES: n1(c(ncc1)C(=O)OCC)Cc1cn(nc1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)c1nccn1Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C16H15FN4O2/c1-2-23-16(22)15-18-7-8-20(15)10-12-9-19-21(11-12)14-5-3-13(17)4-6-14/h3-9,11H,2,10H2,1H3
• InChIKey: DTPULNNFWXCHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}imidazole-2-carboxylate
• 别名: ethyl 1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazole-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5674813
• LogD (pH = 7.4): 2.5692525
• Log P: 2.5692751
• 摩尔折射率: 83.3513 cm^3
• 极化性: 31.538698 Å^3
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.52
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 6