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

• ChemBase编号: 450650
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(nc(on1)CN1C(c2ncccc2)CCC1)c1nccnc1
• Canonical SMILES: c1ccc(nc1)C1CCCN1Cc1onc(n1)c1nccnc1
• InChI: InChI=1S/C16H16N6O/c1-2-6-18-12(4-1)14-5-3-9-22(14)11-15-20-16(21-23-15)13-10-17-7-8-19-13/h1-2,4,6-8,10,14H,3,5,9,11H2
• InChIKey: YVQORJBLYVOMGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5617161
• LogD (pH = 7.4): 1.3392712
• Log P: 1.3678912
• 摩尔折射率: 94.4889 cm^3
• 极化性: 32.643375 Å^3
• 极化表面积: 80.83 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: 7
• 质子供体: 0
• Log P: 0.15
• LOG S: -1.01
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4