2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 843476
• 分子式: C17H23F3N6
• 平均质量: 368.3999296
• 单一同位素质量: 368.19362943
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(Cc2cn(nc2)C)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCN(CC1)c1nc(cc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C17H23F3N6/c1-12(2)14-8-15(17(18,19)20)23-16(22-14)26-6-4-25(5-7-26)11-13-9-21-24(3)10-13/h8-10,12H,4-7,11H2,1-3H3
• InChIKey: XHWNGWJJQCEBEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-isopropyl-2-{4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl}-6-(trifluoromethyl)pyrimidine
• 别名: 4-isopropyl-2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2318578
• LogD (pH = 7.4): 3.3923254
• Log P: 3.4746091
• 摩尔折射率: 106.0576 cm^3
• 极化性: 34.393692 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.23
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5