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

• ChemBase编号: 454415
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)N(CCc2c[nH]nc2)C)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N(CCc2c[nH]nc2)C)CCC(=O)N1
• InChI: InChI=1S/C21H27FN4O3/c1-26(10-7-15-13-23-24-14-15)20(28)6-9-21(8-5-19(27)25-21)12-16-3-4-17(29-2)11-18(16)22/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,23,24)(H,25,27)
• InChIKey: PFVJMQFWFSTZTO-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-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.355037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3633354
• LogD (pH = 7.4): 1.3634744
• Log P: 1.3634765
• 摩尔折射率: 108.0745 cm^3
• 极化性: 40.90389 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.27
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8