5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 617209
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2nc([nH]c2)C)CCC1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-12-18-10-14(19-12)11-22-9-5-8-15(22)17-20-16(21-23-17)13-6-3-2-4-7-13/h2-4,6-7,10,15H,5,8-9,11H2,1H3,(H,18,19)
• InChIKey: UXFRAAYVBHDLOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 13.442305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1847962
• LogD (pH = 7.4): 2.5991707
• Log P: 2.7341564
• 摩尔折射率: 98.7271 cm^3
• 极化性: 33.88699 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.08
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4