2-{4-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 605650
• 分子式: C14H19ClF3N5O2
• 平均质量: 381.7811696
• 单一同位素质量: 381.11793721
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C14H19ClF3N5O2/c1-3-19-9(24)8-22-4-6-23(7-5-22)13(25)11-10(15)12(14(16,17)18)20-21(11)2/h3-8H2,1-2H3,(H,19,24)
• InChIKey: JBUNJVCSTYEILZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.126036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37326634
• LogD (pH = 7.4): 0.58205485
• Log P: 0.5854872
• 摩尔折射率: 97.7194 cm^3
• 极化性: 31.855488 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.4
• LOG S: -3.18
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5