4,5-dimethyl-6-(1H-pyrazol-3-yl)-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 611666
• 分子式: C10H9F3N4
• 平均质量: 242.2004696
• 单一同位素质量: 242.07793097
• SMILES: n1c(nc(c(c1c1n[nH]cc1)C)C)C(F)(F)F
• Canonical SMILES: Cc1nc(nc(c1C)c1cc[nH]n1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4/c1-5-6(2)15-9(10(11,12)13)16-8(5)7-3-4-14-17-7/h3-4H,1-2H3,(H,14,17)
• InChIKey: PTVXDBJVLGFXTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-(1H-pyrazol-3-yl)-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-(1H-pyrazol-3-yl)-2-(trifluoromethyl)pyrimidine
• 别名: 4,5-dimethyl-6-(1H-pyrazol-3-yl)-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 13.887173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0582693
• LogD (pH = 7.4): 3.0582867
• Log P: 3.0582871
• 摩尔折射率: 56.0692 cm^3
• 极化性: 20.95937 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: 1.9
• LOG S: -2.59
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2