4-methyl-2-[4-(1-methyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 856824
• 分子式: C15H17F3N6O
• 平均质量: 354.3302896
• 单一同位素质量: 354.14159385
• SMILES: c1(C(=O)N2CCN(c3nc(C(F)(F)F)cc(n3)C)CC2)cn(nc1)C
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C15H17F3N6O/c1-10-7-12(15(16,17)18)21-14(20-10)24-5-3-23(4-6-24)13(25)11-8-19-22(2)9-11/h7-9H,3-6H2,1-2H3
• InChIKey: OKOOXKJGJGULPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(1-methyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• 别名: 4-methyl-2-{4-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-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): 1.5852259
• LogD (pH = 7.4): 1.5876517
• Log P: 1.5876827
• 摩尔折射率: 97.1853 cm^3
• 极化性: 30.393963 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.54
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3