[5-(1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-1,2,3-triazol-4-yl)furan-2-yl]methanol

• ChemBase编号: 787054
• 分子式: C15H14F3N5O2
• 平均质量: 353.2991696
• 单一同位素质量: 353.10995937
• SMILES: c1(nnn(c1)CCc1nc(C(F)(F)F)cc(n1)C)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)CCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N5O2/c1-9-6-13(15(16,17)18)20-14(19-9)4-5-23-7-11(21-22-23)12-3-2-10(8-24)25-12/h2-3,6-7,24H,4-5,8H2,1H3
• InChIKey: FSJMPXRDZITYFV-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-1,2,3-triazol-4-yl)furan-2-yl]methanol
• IUPAC传统名: [5-(1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,2,3-triazol-4-yl)furan-2-yl]methanol
• 别名: [5-(1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-1,2,3-triazol-4-yl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.679287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9494625
• LogD (pH = 7.4): 1.9497153
• Log P: 1.9497187
• 摩尔折射率: 92.8471 cm^3
• 极化性: 30.861061 Å^3
• 极化表面积: 89.86 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.6
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 5