7-(2-phenylbenzoyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 821235
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(n2c(nc1)CN(C(=O)c1c(c3ccccc3)cccc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1ccccc1c1ccccc1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C20H18N4O2/c21-19(25)17-12-22-18-13-23(10-11-24(17)18)20(26)16-9-5-4-8-15(16)14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H2,21,25)
• InChIKey: OFPCTQHXWZTZKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-phenylbenzoyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(2-phenylbenzoyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(biphenyl-2-ylcarbonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8725605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3919047
• LogD (pH = 7.4): 1.4200525
• Log P: 1.4204257
• 摩尔折射率: 98.844 cm^3
• 极化性: 38.14641 Å^3
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.55
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 3