3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase编号: 358124
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(cn(nc1)c1ccccc1)C(NC(=O)CCC1(NC(=O)CC1)Cc1occc1)C
• Canonical SMILES: O=C(NC(c1cnn(c1)c1ccccc1)C)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C23H26N4O3/c1-17(18-15-24-27(16-18)19-6-3-2-4-7-19)25-21(28)9-11-23(12-10-22(29)26-23)14-20-8-5-13-30-20/h2-8,13,15-17H,9-12,14H2,1H3,(H,25,28)(H,26,29)
• InChIKey: ASPHUGASFSSNIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[1-(1-phenylpyrazol-4-yl)ethyl]propanamide
• 别名: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.692157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8958333
• LogD (pH = 7.4): 1.8958628
• Log P: 1.8958633
• 摩尔折射率: 113.3376 cm^3
• 极化性: 43.9636 Å^3
• 极化表面积: 89.16 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: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.72
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 8