3-(propan-2-yl)-4-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-2-one

• ChemBase编号: 474445
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(onc1C(C)C)c1cnc(N2C(C(=O)NCC2)C(C)C)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)N1CCNC(=O)C1C(C)C)C
• InChI: InChI=1S/C17H23N5O2/c1-10(2)14-16(23)18-7-8-22(14)13-6-5-12(9-19-13)17-20-15(11(3)4)21-24-17/h5-6,9-11,14H,7-8H2,1-4H3,(H,18,23)
• InChIKey: INGZIEWWLQTSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-4-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-2-one
• IUPAC传统名: 3-isopropyl-4-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazin-2-one
• 别名: 3-isopropyl-4-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.4965725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2679265
• LogD (pH = 7.4): 3.3297057
• Log P: 3.3305562
• 摩尔折射率: 102.5107 cm^3
• 极化性: 34.788597 Å^3
• 极化表面积: 84.15 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: 2.2
• LOG S: -3.43
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 2