7-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 841911
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(n2c(nc1)CN(C(=O)CCc1oc(cc1)c1ccc(cc1)C)CC2)C(=O)N
• Canonical SMILES: Cc1ccc(cc1)c1ccc(o1)CCC(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C21H22N4O3/c1-14-2-4-15(5-3-14)18-8-6-16(28-18)7-9-20(26)24-10-11-25-17(21(22)27)12-23-19(25)13-24/h2-6,8,12H,7,9-11,13H2,1H3,(H2,22,27)
• InChIKey: JLGWWLKGGYHXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{3-[5-(4-methylphenyl)-2-furyl]propanoyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1543839
• LogD (pH = 7.4): 1.182548
• Log P: 1.1829214
• 摩尔折射率: 104.96 cm^3
• 极化性: 40.679363 Å^3
• 极化表面积: 94.36 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.57
• 极化表面积: 94.36 Å^2
• 可自由旋转的化学键: 5