(2S)-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 702982
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1c(noc1CC(C)C)CN1[C@H](C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC[C@H]1C(=O)Nc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C21H26N6O2/c1-15(2)12-20-24-19(25-29-20)14-26-10-4-8-18(26)21(28)23-16-6-3-7-17(13-16)27-11-5-9-22-27/h3,5-7,9,11,13,15,18H,4,8,10,12,14H2,1-2H3,(H,23,28)/t18-/m0/s1
• InChIKey: SAVNNMWGJNQHMW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.167611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2082312
• LogD (pH = 7.4): 3.33764
• Log P: 3.3395672
• 摩尔折射率: 112.9546 cm^3
• 极化性: 42.440918 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.66
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7