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

• ChemBase编号: 338109
• 分子式: C25H26F2N4O3
• 平均质量: 468.4957464
• 单一同位素质量: 468.19729715
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCc2c[nH]nc2c2ccc(cc2)F)CCC(=O)N1)F
• InChI: InChI=1S/C25H26F2N4O3/c1-34-20-6-7-21(27)17(12-20)13-25(11-9-23(33)30-25)10-8-22(32)28-14-18-15-29-31-24(18)16-2-4-19(26)5-3-16/h2-7,12,15H,8-11,13-14H2,1H3,(H,28,32)(H,29,31)(H,30,33)
• InChIKey: VELPUZFSTSCSIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.310737
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.026795
• LogD (pH = 7.4): 3.0269148
• Log P: 3.026917
• 摩尔折射率: 123.4034 cm^3
• 极化性: 47.795628 Å^3
• 极化表面积: 96.11 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: 3
• Log P: 2.9
• LOG S: -3.58
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 8