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

• ChemBase编号: 367641
• 分子式: C26H29FN4O4
• 平均质量: 480.5312632
• 单一同位素质量: 480.21728365
• SMILES: n1(ncc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)c1c(OC)cccc1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCc2cnn(c2)c2ccccc2OC)CCC(=O)N1
• InChI: InChI=1S/C26H29FN4O4/c1-34-22-6-4-3-5-21(22)31-17-19(16-29-31)15-28-24(32)9-11-26(12-10-25(33)30-26)14-18-7-8-20(27)23(13-18)35-2/h3-8,13,16-17H,9-12,14-15H2,1-2H3,(H,28,32)(H,30,33)
• InChIKey: ZSJLYKOMCBOKLM-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-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}propanamide
• 别名: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.318511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4750726
• LogD (pH = 7.4): 2.4751017
• Log P: 2.4751024
• 摩尔折射率: 129.5603 cm^3
• 极化性: 49.976326 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.31
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8