4,5-dimethyl-6-(1H-pyrazol-4-yl)-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 359752
• 分子式: C10H9F3N4
• 平均质量: 242.2004696
• 单一同位素质量: 242.07793097
• SMILES: n1c(nc(c(c1c1c[nH]nc1)C)C)C(F)(F)F
• Canonical SMILES: Cc1nc(nc(c1C)c1cn[nH]c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4/c1-5-6(2)16-9(10(11,12)13)17-8(5)7-3-14-15-4-7/h3-4H,1-2H3,(H,14,15)
• InChIKey: JMZKDSOYSBIAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-(1H-pyrazol-4-yl)-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-(1H-pyrazol-4-yl)-2-(trifluoromethyl)pyrimidine
• 别名: 4,5-dimethyl-6-(1H-pyrazol-4-yl)-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 11.919701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6711247
• LogD (pH = 7.4): 2.6711602
• Log P: 2.671174
• 摩尔折射率: 56.4412 cm^3
• 极化性: 20.956282 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.41
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 1