N-ethyl-2-{4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}acetamide

• ChemBase编号: 624528
• 分子式: C13H18F3N5O2
• 平均质量: 333.3095296
• 单一同位素质量: 333.1412595
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H18F3N5O2/c1-2-17-11(22)8-20-3-5-21(6-4-20)12(23)9-7-10(19-18-9)13(14,15)16/h7H,2-6,8H2,1H3,(H,17,22)(H,18,19)
• InChIKey: AZCSKUYVGHZPPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-(4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.33767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38299435
• LogD (pH = 7.4): -0.19251491
• Log P: -0.14223354
• 摩尔折射率: 77.6986 cm^3
• 极化性: 28.087486 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.91
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5