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

• ChemBase编号: 447504
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(nc(on1)CN1CCN(Cc2nc(sc2)C)CC1)c1nccnc1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C16H19N7OS/c1-12-19-13(11-25-12)9-22-4-6-23(7-5-22)10-15-20-16(21-24-15)14-8-17-2-3-18-14/h2-3,8,11H,4-7,9-10H2,1H3
• InChIKey: BQNGNKPFRMJOFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.19479041
• LogD (pH = 7.4): 0.6379823
• Log P: 0.67139363
• 摩尔折射率: 105.0587 cm^3
• 极化性: 36.476498 Å^3
• 极化表面积: 84.07 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: 8
• 质子供体: 0
• Log P: 0.3
• LOG S: 0.13
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5