N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)pyrazine-2-carboxamide

• ChemBase编号: 368862
• 分子式: C17H15F3N4O2
• 平均质量: 364.3218096
• 单一同位素质量: 364.1147104
• SMILES: N1(C(=O)CC(NC(=O)c2nccnc2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC(=O)c1cnccn1
• InChI: InChI=1S/C17H15F3N4O2/c18-17(19,20)13-4-2-1-3-11(13)9-24-10-12(7-15(24)25)23-16(26)14-8-21-5-6-22-14/h1-6,8,12H,7,9-10H2,(H,23,26)
• InChIKey: PWLARYYAWQBVIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)pyrazine-2-carboxamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)pyrazine-2-carboxamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.610715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8440367
• LogD (pH = 7.4): 0.8440367
• Log P: 0.84403694
• 摩尔折射率: 86.0344 cm^3
• 极化性: 31.880194 Å^3
• 极化表面积: 75.19 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: 2.48
• LOG S: -3.44
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4