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

• ChemBase编号: 313933
• 分子式: C25H27FN4O3
• 平均质量: 450.5052832
• 单一同位素质量: 450.20671896
• SMILES: n1(nccc1)c1cc(CNC(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)ccc1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCc2cccc(c2)n2cccn2)CCC(=O)N1
• InChI: InChI=1S/C25H27FN4O3/c1-33-21-7-6-19(22(26)15-21)16-25(11-9-24(32)29-25)10-8-23(31)27-17-18-4-2-5-20(14-18)30-13-3-12-28-30/h2-7,12-15H,8-11,16-17H2,1H3,(H,27,31)(H,29,32)
• InChIKey: NSGMXQYKQJTWMC-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-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[3-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.497649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6327164
• LogD (pH = 7.4): 2.6327727
• Log P: 2.6327739
• 摩尔折射率: 123.0971 cm^3
• 极化性: 47.43821 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: 2.87
• LOG S: -4.05
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8