N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-methylpyrazine-2-carboxamide

• ChemBase编号: 315785
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: N1(C(=O)CC(NC(=O)c2ncc(nc2)C)C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C18H19FN4O2/c1-12-9-21-16(10-20-12)18(25)22-15-8-17(24)23(11-15)7-6-13-2-4-14(19)5-3-13/h2-5,9-10,15H,6-8,11H2,1H3,(H,22,25)
• InChIKey: USYWMGRVRQSNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-methylpyrazine-2-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-5-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.958306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52892023
• LogD (pH = 7.4): 0.52892166
• Log P: 0.5289218
• 摩尔折射率: 89.6236 cm^3
• 极化性: 33.98476 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: 2.66
• LOG S: -3.88
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5