3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide

• ChemBase编号: 336789
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: c1([nH]nc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1cscc1)c1ccccc1
• Canonical SMILES: O=C(NCc1n[nH]c(c1)c1ccccc1)CCC1(CCC(=O)N1)Cc1cscc1
• InChI: InChI=1S/C22H24N4O2S/c27-20(23-14-18-12-19(26-25-18)17-4-2-1-3-5-17)6-9-22(10-7-21(28)24-22)13-16-8-11-29-15-16/h1-5,8,11-12,15H,6-7,9-10,13-14H2,(H,23,27)(H,24,28)(H,25,26)
• InChIKey: BUOGAVQNCABPIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide
• 别名: 3-[5-oxo-2-(3-thienylmethyl)-2-pyrrolidinyl]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.515871
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2951999
• LogD (pH = 7.4): 2.2952158
• Log P: 2.295249
• 摩尔折射率: 113.3405 cm^3
• 极化性: 44.575584 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.45
• LOG S: -3.64
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 8