2-(1H-imidazol-1-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 712205
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Cn1cncc1
• InChI: InChI=1S/C16H16N6O2/c23-14(10-21-9-7-17-11-21)22-8-3-5-13(22)16-19-15(20-24-16)12-4-1-2-6-18-12/h1-2,4,6-7,9,11,13H,3,5,8,10H2
• InChIKey: BJTOTDUETJZARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• 别名: 2-{5-[1-(1H-imidazol-1-ylacetyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35993934
• LogD (pH = 7.4): 0.931882
• Log P: 0.9975719
• 摩尔折射率: 96.3339 cm^3
• 极化性: 32.803867 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.04
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4