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

• ChemBase编号: 734174
• 分子式: C14H9F3N4
• 平均质量: 290.2432696
• 单一同位素质量: 290.07793097
• SMILES: n1c(c2cc(c3n[nH]cc3)ccc2)nccc1C(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)c1cccc(c1)c1n[nH]cc1)(F)F
• InChI: InChI=1S/C14H9F3N4/c15-14(16,17)12-5-6-18-13(20-12)10-3-1-2-9(8-10)11-4-7-19-21-11/h1-8H,(H,19,21)
• InChIKey: XTHIFZRRPISVGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.796933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0145235
• LogD (pH = 7.4): 4.014704
• Log P: 4.0147066
• 摩尔折射率: 82.1867 cm^3
• 极化性: 27.53447 Å^3
• 极化表面积: 54.46 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: 2.93
• LOG S: -3.82
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3