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

• ChemBase编号: 382908
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(n2c(nc1)CN(C(=O)c1c(Cc3ccc(cc3)C)cccc1)CC2)C(=O)N
• Canonical SMILES: Cc1ccc(cc1)Cc1ccccc1C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C22H22N4O2/c1-15-6-8-16(9-7-15)12-17-4-2-3-5-18(17)22(28)25-10-11-26-19(21(23)27)13-24-20(26)14-25/h2-9,13H,10-12,14H2,1H3,(H2,23,27)
• InChIKey: NOQLNDHEFJRLOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(4-methylphenyl)methyl]benzoyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{2-[(4-methylphenyl)methyl]benzoyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[2-(4-methylbenzyl)benzoyl]-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): 2.3498948
• LogD (pH = 7.4): 2.3780427
• Log P: 2.3784158
• 摩尔折射率: 108.4862 cm^3
• 极化性: 40.323112 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: 2.81
• LOG S: -4.33
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4