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

• ChemBase编号: 524011
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(on2)C(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(c1onc(n1)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H22N6O2/c1-12(2)16-19-17(22-26-16)23-10-8-13(9-11-23)15-20-21-18(25)24(15)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,21,25)
• InChIKey: CVSMAQSRIKCKSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4228902
• LogD (pH = 7.4): 3.4205756
• Log P: 3.4229207
• 摩尔折射率: 98.2689 cm^3
• 极化性: 36.14442 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.16
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 4