3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 394670
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(nccc1)c1cc(CNC(=O)CCC2(NC(=O)CC2)Cc2occc2)ccc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccco1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H24N4O3/c27-20(23-16-17-4-1-5-18(14-17)26-12-3-11-24-26)7-9-22(10-8-21(28)25-22)15-19-6-2-13-29-19/h1-6,11-14H,7-10,15-16H2,(H,23,27)(H,25,28)
• InChIKey: ADZCSLQFFWAGRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.845342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.479231
• LogD (pH = 7.4): 1.4792875
• Log P: 1.4792883
• 摩尔折射率: 108.9188 cm^3
• 极化性: 42.123814 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: 1.84
• LOG S: -3.16
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 8