N-ethyl-N-[2-(morpholin-4-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 446723
• 分子式: C13H19F3N4O2
• 平均质量: 320.3107696
• 单一同位素质量: 320.14601053
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(CCN1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)C(F)(F)F)CCN1CCOCC1
• InChI: InChI=1S/C13H19F3N4O2/c1-2-20(4-3-19-5-7-22-8-6-19)12(21)10-9-11(18-17-10)13(14,15)16/h9H,2-8H2,1H3,(H,17,18)
• InChIKey: KGWMKALXERHVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(morpholin-4-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(morpholin-4-yl)ethyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.3411045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22628862
• LogD (pH = 7.4): 0.8491959
• Log P: 0.9160742
• 摩尔折射率: 75.9386 cm^3
• 极化性: 27.504932 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: 0.08
• LOG S: -2.91
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6