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

• ChemBase编号: 723135
• 分子式: C17H22F3N5
• 平均质量: 353.3852896
• 单一同位素质量: 353.18273039
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C17H22F3N5/c1-4-12-8-21-24-14(12)13-6-5-7-25(9-13)15-10(2)11(3)22-16(23-15)17(18,19)20/h8,13H,4-7,9H2,1-3H3,(H,21,24)
• InChIKey: ODACMMOKPLQFRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.422238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.483849
• LogD (pH = 7.4): 4.4842925
• Log P: 4.484298
• 摩尔折射率: 92.7026 cm^3
• 极化性: 32.72868 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.31
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3