1-ethyl-4-{5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carbonyl}piperazine

• ChemBase编号: 605835
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O2/c1-2-24-6-8-25(9-7-24)17(26)16-11-14(22-23-16)12-27-15-5-3-4-13(10-15)18(19,20)21/h3-5,10-11H,2,6-9,12H2,1H3,(H,22,23)
• InChIKey: MDJICXJLTKDMGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0817175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1069405
• LogD (pH = 7.4): 2.407306
• Log P: 2.5298514
• 摩尔折射率: 95.9709 cm^3
• 极化性: 35.07199 Å^3
• 极化表面积: 61.46 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: 3.41
• LOG S: -4.17
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4