[5-(1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-imidazol-2-yl)furan-2-yl]methanol

• ChemBase编号: 679696
• 分子式: C16H15F3N4O2
• 平均质量: 352.3111096
• 单一同位素质量: 352.1147104
• SMILES: c1(c2oc(cc2)CO)n(ccn1)CCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N4O2/c1-10-8-13(16(17,18)19)22-14(21-10)4-6-23-7-5-20-15(23)12-3-2-11(9-24)25-12/h2-3,5,7-8,24H,4,6,9H2,1H3
• InChIKey: QHALDZDTKOGNSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-imidazol-2-yl)furan-2-yl]methanol
• IUPAC传统名: [5-(1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}imidazol-2-yl)furan-2-yl]methanol
• 别名: [5-(1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-imidazol-2-yl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.705858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1076567
• LogD (pH = 7.4): 2.1960158
• Log P: 2.1972868
• 摩尔折射率: 93.7756 cm^3
• 极化性: 31.03764 Å^3
• 极化表面积: 76.97 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.26
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 6