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

• ChemBase编号: 539259
• 分子式: C14H12N6O3
• 平均质量: 312.28348
• 单一同位素质量: 312.09708827
• SMILES: n1c(noc1CN(C(=O)c1ncc(nc1)O)C)c1cnccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C14H12N6O3/c1-20(14(22)10-6-17-11(21)7-16-10)8-12-18-13(19-23-12)9-3-2-4-15-5-9/h2-7H,8H2,1H3,(H,17,21)
• InChIKey: ZDYRCFOOLSLDOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.692095
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.31698245
• LogD (pH = 7.4): 0.320561
• Log P: 0.32278547
• 摩尔折射率: 90.3483 cm^3
• 极化性: 29.857864 Å^3
• 极化表面积: 118.13 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: 8
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.49
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 4