5-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 655011
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C20H23N5O2/c1-12(2)17-23-19(27-24-17)15-10-7-11-25(15)20(26)16-13(3)21-18(22-16)14-8-5-4-6-9-14/h4-6,8-9,12,15H,7,10-11H2,1-3H3,(H,21,22)
• InChIKey: QOKGWKAJYTXUGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.548942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6149592
• LogD (pH = 7.4): 3.6208372
• Log P: 3.6211808
• 摩尔折射率: 113.4317 cm^3
• 极化性: 38.803825 Å^3
• 极化表面积: 87.91 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: 1.94
• LOG S: -3.51
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4