1-{2-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 477063
• 分子式: C15H13F4N3O
• 平均质量: 327.2768328
• 单一同位素质量: 327.09947493
• SMILES: c1(C(F)(F)F)cc(c2nc(N3CC(CC3)O)ccn2)ccc1F
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C15H13F4N3O/c16-12-2-1-9(7-11(12)15(17,18)19)14-20-5-3-13(21-14)22-6-4-10(23)8-22/h1-3,5,7,10,23H,4,6,8H2
• InChIKey: GTKGEATUHWMYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.8299055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.242412
• LogD (pH = 7.4): 3.5155056
• Log P: 3.5204313
• 摩尔折射率: 87.9245 cm^3
• 极化性: 28.084719 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.35
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3