N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 721926
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1nc(on1)Cc1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H18N6O2/c24-17(13-11-23-7-6-18-10-15(23)20-13)19-9-14-21-16(25-22-14)8-12-4-2-1-3-5-12/h1-5,11,18H,6-10H2,(H,19,24)
• InChIKey: JRHCCOWEVMRSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.902915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.110579185
• LogD (pH = 7.4): 0.9398584
• Log P: 1.000899
• 摩尔折射率: 92.0206 cm^3
• 极化性: 34.1655 Å^3
• 极化表面积: 97.87 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: 6
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.03
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5