N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 741668
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CC(C(=O)NCc2cn(nc2)c2cc(ccc2)C)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1cnn(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)11-23-13-17(8-19(23)25)20(26)21-9-16-10-22-24(12-16)18-6-4-5-15(3)7-18/h4-7,10,12,14,17H,8-9,11,13H2,1-3H3,(H,21,26)
• InChIKey: RYKCTIYORYOMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isobutyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.524284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0074368
• LogD (pH = 7.4): 2.007468
• Log P: 2.0074685
• 摩尔折射率: 101.7191 cm^3
• 极化性: 39.26781 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.85
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6