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

• ChemBase编号: 339552
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCCCn2nccc2)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCCCn2cccn2)CCC(=O)N1
• InChI: InChI=1S/C21H27FN4O3/c1-29-18-14-16(4-5-17(18)22)15-21(9-7-20(28)25-21)8-6-19(27)23-10-2-12-26-13-3-11-24-26/h3-5,11,13-14H,2,6-10,12,15H2,1H3,(H,23,27)(H,25,28)
• InChIKey: RXFYUMLPTMJHML-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-[3-(1H-pyrazol-1-yl)propyl]propanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(pyrazol-1-yl)propyl]propanamide
• 别名: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[3-(1H-pyrazol-1-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.42118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1118865
• LogD (pH = 7.4): 1.1120207
• Log P: 1.1120229
• 摩尔折射率: 117.9806 cm^3
• 极化性: 40.905716 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.98
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9