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

• ChemBase编号: 431779
• 分子式: C19H21ClN6O
• 平均质量: 384.86264
• 单一同位素质量: 384.146537
• SMILES: n1c(noc1CN1CCN(c2nc(cnc2C)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H21ClN6O/c1-13-11-21-14(2)19(22-13)26-8-6-25(7-9-26)12-17-23-18(24-27-17)15-4-3-5-16(20)10-15/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: OVGBUXJHNKKWPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5786116
• LogD (pH = 7.4): 3.178599
• Log P: 3.1954334
• 摩尔折射率: 116.491 cm^3
• 极化性: 40.071102 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: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.96
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4