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

• ChemBase编号: 376910
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nc(on1)CN1CCN(C2Cc3c(CC2)cccc3)CC1)c1nccnc1
• Canonical SMILES: c1cnc(cn1)c1noc(n1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N6O/c1-2-4-17-13-18(6-5-16(17)3-1)27-11-9-26(10-12-27)15-20-24-21(25-28-20)19-14-22-7-8-23-19/h1-4,7-8,14,18H,5-6,9-13,15H2
• InChIKey: CVXZQOWUIGHGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• IUPAC传统名: 2-(5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• 别名: 2-(5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]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): -0.23966424
• LogD (pH = 7.4): 1.5518239
• Log P: 2.5072408
• 摩尔折射率: 118.2676 cm^3
• 极化性: 41.54948 Å^3
• 极化表面积: 71.18 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: 2.18
• LOG S: -1.51
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4