ethyl 1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-imidazole-2-carboxylate

• ChemBase编号: 597753
• 分子式: C14H15F3N4O2
• 平均质量: 328.2897096
• 单一同位素质量: 328.1147104
• SMILES: c1(n(ccn1)CCc1nc(C(F)(F)F)cc(n1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1CCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N4O2/c1-3-23-13(22)12-18-5-7-21(12)6-4-11-19-9(2)8-10(20-11)14(15,16)17/h5,7-8H,3-4,6H2,1-2H3
• InChIKey: POWBOTPJPUTTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}imidazole-2-carboxylate
• 别名: ethyl 1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-imidazole-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.372941
• LogD (pH = 7.4): 2.3751655
• Log P: 2.3751938
• 摩尔折射率: 75.8408 cm^3
• 极化性: 27.82351 Å^3
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.4
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 7