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

• ChemBase编号: 832058
• 分子式: C15H11F3N4
• 平均质量: 304.2698496
• 单一同位素质量: 304.09358103
• SMILES: c1(c2nc(C(F)(F)F)ccn2)c(n2nccc2)cc(cc1)C
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H11F3N4/c1-10-3-4-11(12(9-10)22-8-2-6-20-22)14-19-7-5-13(21-14)15(16,17)18/h2-9H,1H3
• InChIKey: JNGPSGTUKDODSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[4-methyl-2-(pyrazol-1-yl)phenyl]-4-(trifluoromethyl)pyrimidine
• 别名: 2-[4-methyl-2-(1H-pyrazol-1-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): 4.1575394
• LogD (pH = 7.4): 4.157608
• Log P: 4.157609
• 摩尔折射率: 87.138 cm^3
• 极化性: 28.650642 Å^3
• 极化表面积: 43.6 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: 0
• Log P: 3.66
• LOG S: -4.54
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2