7-[(3E)-4-phenylbut-3-enoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 453032
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(n2c(nc1)CN(C(=O)C/C=C/c1ccccc1)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H18N4O2/c18-17(23)14-11-19-15-12-20(9-10-21(14)15)16(22)8-4-7-13-5-2-1-3-6-13/h1-7,11H,8-10,12H2,(H2,18,23)/b7-4+
• InChIKey: XDTNVUNDNPLBJH-QPJJXVBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33474407
• LogD (pH = 7.4): 0.36290804
• Log P: 0.36328137
• 摩尔折射率: 88.0778 cm^3
• 极化性: 32.78329 Å^3
• 极化表面积: 81.22 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: 3
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.8
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4