5-[3-(1H-pyrazol-3-yl)phenyl]-2-(trifluoromethyl)pyridine

• ChemBase编号: 731600
• 分子式: C15H10F3N3
• 平均质量: 289.2552096
• 单一同位素质量: 289.082682
• SMILES: C(c1ncc(c2cc(c3n[nH]cc3)ccc2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cn1)c1cccc(c1)c1cc[nH]n1)(F)F
• InChI: InChI=1S/C15H10F3N3/c16-15(17,18)14-5-4-12(9-19-14)10-2-1-3-11(8-10)13-6-7-20-21-13/h1-9H,(H,20,21)
• InChIKey: ULWFZAGHCKZLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-pyrazol-3-yl)phenyl]-2-(trifluoromethyl)pyridine
• IUPAC传统名: 5-[3-(1H-pyrazol-3-yl)phenyl]-2-(trifluoromethyl)pyridine
• 别名: 5-[3-(1H-pyrazol-3-yl)phenyl]-2-(trifluoromethyl)pyridine

理论计算性质

JChem

• Acid pKa: 14.8106785
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.003573
• LogD (pH = 7.4): 4.003755
• Log P: 4.003757
• 摩尔折射率: 73.0906 cm^3
• 极化性: 29.032986 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: 3.76
• LOG S: -4.52
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2