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

• ChemBase编号: 641804
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1nc(no1)C(C)C)Cc1ccccc1
• Canonical SMILES: CC(c1noc(n1)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1)C
• InChI: InChI=1S/C20H26N6O2/c1-14(2)18-22-17(28-24-18)13-26-20(27)25(12-15-6-4-3-5-7-15)19(23-26)16-8-10-21-11-9-16/h3-7,14,16,21H,8-13H2,1-2H3
• InChIKey: WJVKJHITEZXTGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.1677272
• Log P: 3.7604477
• 摩尔折射率: 106.3847 cm^3
• 极化性: 40.208286 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41778782

Provided by Chembridge

• Log P: 0.53
• LOG S: -2.44
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1