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

• ChemBase编号: 732392
• 分子式: C10H13F3N4O
• 平均质量: 262.2316296
• 单一同位素质量: 262.10414572
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C10H13F3N4O/c1-6-5-17(3-2-14-6)9(18)7-4-8(16-15-7)10(11,12)13/h4,6,14H,2-3,5H2,1H3,(H,15,16)
• InChIKey: USQUXUPLUUEEHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.474409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7084144
• LogD (pH = 7.4): -0.028103907
• Log P: 0.2258448
• 摩尔折射率: 59.2706 cm^3
• 极化性: 21.333845 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.17
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2