2-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 684913
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: CC1CN(CCN1C(=O)c1[nH]nc(c1)C(F)(F)F)c1ccccc1C
• InChI: InChI=1S/C17H19F3N4O/c1-11-5-3-4-6-14(11)23-7-8-24(12(2)10-23)16(25)13-9-15(22-21-13)17(18,19)20/h3-6,9,12H,7-8,10H2,1-2H3,(H,21,22)
• InChIKey: LKUITZHBPRANOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 8.333497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.418285
• LogD (pH = 7.4): 3.3806086
• Log P: 3.4273584
• 摩尔折射率: 90.105 cm^3
• 极化性: 32.09272 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.43
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3