N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(pyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 319910
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1c(onc1CC)c1cc(NC(=O)N2CCN(c3nccnc3)CC2)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)NC(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H21N7O2/c1-2-16-23-18(28-24-16)14-4-3-5-15(12-14)22-19(27)26-10-8-25(9-11-26)17-13-20-6-7-21-17/h3-7,12-13H,2,8-11H2,1H3,(H,22,27)
• InChIKey: IJSRPVKJKGKXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(pyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(pyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-pyrazin-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.063354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5190814
• LogD (pH = 7.4): 2.5191882
• Log P: 2.5191905
• 摩尔折射率: 116.9084 cm^3
• 极化性: 39.101105 Å^3
• 极化表面积: 100.28 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: 1
• Log P: 1.24
• LOG S: -3.02
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4