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

• ChemBase编号: 475246
• 分子式: C16H17N7O2S
• 平均质量: 371.41688
• 单一同位素质量: 371.11644382
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)CSc2nc(n[nH]2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H17N7O2S/c1-10-18-16(21-20-10)26-9-13(24)23-8-4-6-12(23)15-19-14(22-25-15)11-5-2-3-7-17-11/h2-3,5,7,12H,4,6,8-9H2,1H3,(H,18,20,21)
• InChIKey: WQCRMEZDVGEPGB-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-(pyridin-2-yl)-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-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• 别名: 2-[5-(1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2-pyrrolidinyl)-1,2,4-oxadiazol-3-yl]pyridine

理论计算性质

JChem

• Acid pKa: 8.308696
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1296382
• LogD (pH = 7.4): 2.0812771
• Log P: 2.1303062
• 摩尔折射率: 108.3481 cm^3
• 极化性: 36.781624 Å^3
• 极化表面积: 113.69 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: 7
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.72
• 极化表面积: 113.69 Å^2
• 可自由旋转的化学键: 5