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

• ChemBase编号: 787765
• 分子式: C16H23F3N4O2
• 平均质量: 360.3746296
• 单一同位素质量: 360.17731066
• SMILES: c1(nn(c(c1)C)CCNC(=O)C1CN(C(=O)C1)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C16H23F3N4O2/c1-10-7-12(16(17,18)19)21-23(10)6-5-20-14(25)11-8-13(24)22(9-11)15(2,3)4/h7,11H,5-6,8-9H2,1-4H3,(H,20,25)
• InChIKey: GBZIOROHOHZIQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1862493
• LogD (pH = 7.4): 1.1862527
• Log P: 1.186253
• 摩尔折射率: 97.5088 cm^3
• 极化性: 32.09187 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: 1.09
• LOG S: -2.76
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6