1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 475993
• 分子式: C17H21F3N6O
• 平均质量: 382.3834496
• 单一同位素质量: 382.17289398
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)CCCc2c[nH]nc2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C17H21F3N6O/c1-12-9-14(17(18,19)20)24-16(23-12)26-7-5-25(6-8-26)15(27)4-2-3-13-10-21-22-11-13/h9-11H,2-8H2,1H3,(H,21,22)
• InChIKey: DZLUSPVEHNPFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 4-methyl-2-{4-[4-(1H-pyrazol-4-yl)butanoyl]-1-piperazinyl}-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3307226
• LogD (pH = 7.4): 2.3332767
• Log P: 2.3333094
• 摩尔折射率: 95.2227 cm^3
• 极化性: 34.271557 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.14
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6