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

• ChemBase编号: 769593
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)CCC2(NC(=O)CC2)Cc2occc2)C)ccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C)Cc1ccco1
• InChI: InChI=1S/C25H30N4O3/c1-18-14-19(2)29(27-18)21-7-4-6-20(15-21)17-28(3)24(31)10-12-25(11-9-23(30)26-25)16-22-8-5-13-32-22/h4-8,13-15H,9-12,16-17H2,1-3H3,(H,26,30)
• InChIKey: VGKMCKCYEBXOTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.928962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0325816
• LogD (pH = 7.4): 2.0338793
• Log P: 2.033896
• 摩尔折射率: 123.5567 cm^3
• 极化性: 47.48667 Å^3
• 极化表面积: 80.37 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: 1
• Log P: 2.5
• LOG S: -4.29
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 8