N-ethyl-5-hydroxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 518165
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: n1c(noc1CCC)CN(C(=O)c1ncc(nc1)O)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1cnc(cn1)O)CC
• InChI: InChI=1S/C13H17N5O3/c1-3-5-12-16-10(17-21-12)8-18(4-2)13(20)9-6-15-11(19)7-14-9/h6-7H,3-5,8H2,1-2H3,(H,15,19)
• InChIKey: UNLZIRBABTZTDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-hydroxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: N-ethyl-5-hydroxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrazine-2-carboxamide
• 别名: N-ethyl-5-hydroxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.689849
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1321789
• LogD (pH = 7.4): 1.1300439
• Log P: 1.1322062
• 摩尔折射率: 75.695 cm^3
• 极化性: 27.791422 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.82
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6