2-{3-[1-(2-fluoroethyl)-1H-pyrazol-3-yl]phenyl}-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 651185
• 分子式: C16H12F4N4
• 平均质量: 336.2868928
• 单一同位素质量: 336.09980928
• SMILES: n1c(ccn1CCF)c1cc(c2nc(C(F)(F)F)ccn2)ccc1
• Canonical SMILES: FCCn1ccc(n1)c1cccc(c1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H12F4N4/c17-6-9-24-8-5-13(23-24)11-2-1-3-12(10-11)15-21-7-4-14(22-15)16(18,19)20/h1-5,7-8,10H,6,9H2
• InChIKey: CBSNJQIQLVZCHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(2-fluoroethyl)-1H-pyrazol-3-yl]phenyl}-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{3-[1-(2-fluoroethyl)pyrazol-3-yl]phenyl}-4-(trifluoromethyl)pyrimidine
• 别名: 2-{3-[1-(2-fluoroethyl)-1H-pyrazol-3-yl]phenyl}-4-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2349524
• LogD (pH = 7.4): 4.2350745
• Log P: 4.235076
• 摩尔折射率: 102.0029 cm^3
• 极化性: 30.897758 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.39
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3