2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 641643
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CSc2nc(n[nH]2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H18N6O2S/c1-11-18-17(21-20-11)26-10-14(24)23-9-5-8-13(23)16-19-15(22-25-16)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,18,20,21)
• InChIKey: BRNIETGXXKAVMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 5-(1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2-pyrrolidinyl)-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 8.308696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9762924
• LogD (pH = 7.4): 2.9279313
• Log P: 2.9769602
• 摩尔折射率: 110.877 cm^3
• 极化性: 37.6332 Å^3
• 极化表面积: 100.8 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: 1
• Log P: 2.44
• LOG S: -3.98
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5