3-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 794781
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1([nH]c(=O)[nH]n1)C1N(C(=O)CCc2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1n[nH]c(=O)[nH]1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N6O3/c24-14(23-10-4-7-12(23)16-19-17(25)21-20-16)9-8-13-18-15(22-26-13)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,19,20,21,25)
• InChIKey: SPNZAAFZPZSBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidin-2-yl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-pyrrolidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.376325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2286386
• LogD (pH = 7.4): 2.1873085
• Log P: 2.2291942
• 摩尔折射率: 102.9276 cm^3
• 极化性: 35.181606 Å^3
• 极化表面积: 112.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.39
• 极化表面积: 120.77 Å^2
• 可自由旋转的化学键: 5