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

• ChemBase编号: 469655
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(n2c(nc1)CN(C(=O)CC(c1occc1)c1ccccc1)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)CC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c21-20(26)16-12-22-18-13-23(8-9-24(16)18)19(25)11-15(17-7-4-10-27-17)14-5-2-1-3-6-14/h1-7,10,12,15H,8-9,11,13H2,(H2,21,26)
• InChIKey: MGOAWZXWECVOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(furan-2-yl)-3-phenylpropanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[3-(furan-2-yl)-3-phenylpropanoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[3-(2-furyl)-3-phenylpropanoyl]-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): 0.5725128
• LogD (pH = 7.4): 0.600677
• Log P: 0.6010504
• 摩尔折射率: 99.4717 cm^3
• 极化性: 37.583775 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: 0.73
• LOG S: -2.48
• 极化表面积: 94.36 Å^2
• 可自由旋转的化学键: 5