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

• ChemBase编号: 481359
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1c(onc1CCC)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C14H20N6O/c1-2-3-12-17-14(21-18-12)11-19-6-8-20(9-7-19)13-10-15-4-5-16-13/h4-5,10H,2-3,6-9,11H2,1H3
• InChIKey: XINGTKHADWQEHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1303953
• LogD (pH = 7.4): 1.4496053
• Log P: 1.4556592
• 摩尔折射率: 80.9444 cm^3
• 极化性: 29.856361 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.28
• LOG S: -1.35
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 3