2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 783083
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CSc2nc(n[nH]2)CC)CCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C15H22N6O2S/c1-4-11-16-15(19-18-11)24-8-12(22)21-7-5-6-10(21)14-17-13(9(2)3)20-23-14/h9-10H,4-8H2,1-3H3,(H,16,18,19)
• InChIKey: HCWFRVULPGPZTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9674551
• LogD (pH = 7.4): 2.9121196
• Log P: 2.9682221
• 摩尔折射率: 93.9186 cm^3
• 极化性: 34.697586 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.9
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6