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

• ChemBase编号: 339354
• 分子式: C25H26F2N4O3
• 平均质量: 468.4957464
• 单一同位素质量: 468.19729715
• SMILES: n1(ncc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCc2cnn(c2)c2cccc(c2)F)CCC(=O)N1
• InChI: InChI=1S/C25H26F2N4O3/c1-34-21-6-5-18(22(27)12-21)13-25(10-8-24(33)30-25)9-7-23(32)28-14-17-15-29-31(16-17)20-4-2-3-19(26)11-20/h2-6,11-12,15-16H,7-10,13-14H2,1H3,(H,28,32)(H,30,33)
• InChIKey: FIDZSTDMENXJTC-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-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.270613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7754443
• LogD (pH = 7.4): 2.7754748
• Log P: 2.7754757
• 摩尔折射率: 123.3135 cm^3
• 极化性: 47.14382 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: 3.21
• LOG S: -4.46
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8