2-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethyl]pyrazine

• ChemBase编号: 785388
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: n1c(noc1CCc1nccnc1)C1CCCC1
• Canonical SMILES: C1CCC(C1)c1noc(n1)CCc1cnccn1
• InChI: InChI=1S/C13H16N4O/c1-2-4-10(3-1)13-16-12(18-17-13)6-5-11-9-14-7-8-15-11/h7-10H,1-6H2
• InChIKey: SLPILEMXEMGHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethyl]pyrazine
• IUPAC传统名: 2-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethyl]pyrazine
• 别名: 2-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethyl]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7577723
• LogD (pH = 7.4): 1.7577889
• Log P: 1.7577891
• 摩尔折射率: 66.9257 cm^3
• 极化性: 25.188667 Å^3
• 极化表面积: 64.7 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: 0
• Log P: 1.09
• LOG S: -1.91
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4