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

• ChemBase编号: 737758
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1c(noc1c1cnc(N2CCN(c3nccnc3)CC2)cc1)C1CC1
• Canonical SMILES: c1cnc(cn1)N1CCN(CC1)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C18H19N7O/c1-2-13(1)17-22-18(26-23-17)14-3-4-15(21-11-14)24-7-9-25(10-8-24)16-12-19-5-6-20-16/h3-6,11-13H,1-2,7-10H2
• InChIKey: BUNWKSGOOIZMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazin-1-yl}pyrazine
• 别名: 2-{4-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5694108
• LogD (pH = 7.4): 2.6485229
• Log P: 2.6496356
• 摩尔折射率: 108.9328 cm^3
• 极化性: 36.271782 Å^3
• 极化表面积: 84.07 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: 0
• Log P: 1.29
• LOG S: -4.64
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 4