2-[3-(1H-pyrazol-3-yl)phenyl]-6-(trifluoromethyl)pyridine

• ChemBase编号: 368639
• 分子式: C15H10F3N3
• 平均质量: 289.2552096
• 单一同位素质量: 289.082682
• SMILES: n1c(C(F)(F)F)cccc1c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: FC(c1cccc(n1)c1cccc(c1)c1n[nH]cc1)(F)F
• InChI: InChI=1S/C15H10F3N3/c16-15(17,18)14-6-2-5-12(20-14)10-3-1-4-11(9-10)13-7-8-19-21-13/h1-9H,(H,19,21)
• InChIKey: CDASHGUKDCMVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-pyrazol-3-yl)phenyl]-6-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[3-(1H-pyrazol-3-yl)phenyl]-6-(trifluoromethyl)pyridine
• 别名: 2-[3-(1H-pyrazol-3-yl)phenyl]-6-(trifluoromethyl)pyridine

理论计算性质

JChem

• Acid pKa: 14.804619
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.389433
• LogD (pH = 7.4): 4.3896055
• Log P: 4.3896074
• 摩尔折射率: 72.7186 cm^3
• 极化性: 29.035927 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.7
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2