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

• ChemBase编号: 672115
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(c3nc(on3)C)ccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C19H22N6O3/c1-3-25-17(21-22-19(25)27)13-7-9-24(10-8-13)18(26)15-6-4-5-14(11-15)16-20-12(2)28-23-16/h4-6,11,13H,3,7-10H2,1-2H3,(H,22,27)
• InChIKey: YCQDYCVYQVIERN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5729465
• LogD (pH = 7.4): 2.572626
• Log P: 2.5729508
• 摩尔折射率: 113.9468 cm^3
• 极化性: 38.55917 Å^3
• 极化表面积: 103.93 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: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.79
• 极化表面积: 109.91 Å^2
• 可自由旋转的化学键: 4