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

• ChemBase编号: 640313
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(c(=O)n(nc1C1CNCCC1)Cc1nc(no1)c1cnccc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1onc(n1)c1cccnc1)C1CCCNC1
• InChI: InChI=1S/C17H21N7O2/c1-2-23-16(13-6-4-8-19-10-13)21-24(17(23)25)11-14-20-15(22-26-14)12-5-3-7-18-9-12/h3,5,7,9,13,19H,2,4,6,8,10-11H2,1H3
• InChIKey: XBLJQWYIABAICG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2832317
• LogD (pH = 7.4): 0.06494856
• Log P: 1.9542716
• 摩尔折射率: 105.7951 cm^3
• 极化性: 36.41563 Å^3
• 极化表面积: 99.75 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: -0.11
• LOG S: -3.01
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 5