3-(5-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 463716
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(noc1C1CN(Cc2ncnn2CC)CCC1)c1cnccc1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H21N7O/c1-2-24-15(19-12-20-24)11-23-8-4-6-14(10-23)17-21-16(22-25-17)13-5-3-7-18-9-13/h3,5,7,9,12,14H,2,4,6,8,10-11H2,1H3
• InChIKey: YYKOAXMCUMRFLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 3-(5-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.0800817
• LogD (pH = 7.4): 1.3687514
• Log P: 1.552054
• 摩尔折射率: 116.707 cm^3
• 极化性: 35.724102 Å^3
• 极化表面积: 85.76 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: 0
• Log P: 1.86
• LOG S: -2.25
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5