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

• ChemBase编号: 847986
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: c1(cn(nc1)c1ccccc1)C(NC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NC(c2cnn(c2)c2ccccc2)C)CCC(=O)N1
• InChI: InChI=1S/C26H29FN4O3/c1-18(20-16-28-31(17-20)21-6-4-3-5-7-21)29-24(32)10-12-26(13-11-25(33)30-26)15-19-8-9-22(27)23(14-19)34-2/h3-9,14,16-18H,10-13,15H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: HYWIDTNUDYPGGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.374823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0493188
• LogD (pH = 7.4): 3.049348
• Log P: 3.0493488
• 摩尔折射率: 127.5159 cm^3
• 极化性: 49.27665 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: 2.98
• LOG S: -4.79
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8