1-ethyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 633697
• 分子式: C14H19F3N4O2
• 平均质量: 332.3214696
• 单一同位素质量: 332.14601053
• SMILES: c1(nn(c(c1)C)CCNC(=O)C1CN(C(=O)C1)CC)C(F)(F)F
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C14H19F3N4O2/c1-3-20-8-10(7-12(20)22)13(23)18-4-5-21-9(2)6-11(19-21)14(15,16)17/h6,10H,3-5,7-8H2,1-2H3,(H,18,23)
• InChIKey: MMOJYQUHOYTKPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.789362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48909763
• LogD (pH = 7.4): 0.489101
• Log P: 0.4891012
• 摩尔折射率: 88.4518 cm^3
• 极化性: 28.482225 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.97
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6