3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide

• ChemBase编号: 622421
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCCn2nccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCn2cccn2)CCC(=O)N1
• InChI: InChI=1S/C20H25FN4O3/c1-28-16-4-3-15(17(21)13-16)14-20(8-6-19(27)24-20)7-5-18(26)22-10-12-25-11-2-9-23-25/h2-4,9,11,13H,5-8,10,12,14H2,1H3,(H,22,26)(H,24,27)
• InChIKey: JBZIWXCZVXDBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(pyrazol-1-yl)ethyl]propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.298267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0519303
• LogD (pH = 7.4): 1.052061
• Log P: 1.0520631
• 摩尔折射率: 113.1152 cm^3
• 极化性: 39.07374 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.39
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8