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

• ChemBase编号: 678734
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(n2c(nc1)CN(C(=O)c1cc(c3nc(on3)C)ccc1)CC2)C(=O)N
• Canonical SMILES: Cc1onc(n1)c1cccc(c1)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H16N6O3/c1-10-20-16(21-26-10)11-3-2-4-12(7-11)17(25)22-5-6-23-13(15(18)24)8-19-14(23)9-22/h2-4,7-8H,5-6,9H2,1H3,(H2,18,24)
• InChIKey: BLSCQQRYFCPTRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.0571066
• Log P: 0.057487406
• 摩尔折射率: 104.1757 cm^3
• 极化性: 34.436634 Å^3
• 极化表面积: 120.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.8725605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0283782

Provided by Chembridge

• Log P: 0.04
• LOG S: -3.11
• 极化表面积: 120.14 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1