4-(4-fluorophenyl)-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-oxobutanamide

• ChemBase编号: 766114
• 分子式: C17H15FN4O2
• 平均质量: 326.3250032
• 单一同位素质量: 326.11790396
• SMILES: n12c(ncc1CNC(=O)CCC(=O)c1ccc(cc1)F)cncc2
• Canonical SMILES: O=C(NCc1cnc2n1ccnc2)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H15FN4O2/c18-13-3-1-12(2-4-13)15(23)5-6-17(24)21-10-14-9-20-16-11-19-7-8-22(14)16/h1-4,7-9,11H,5-6,10H2,(H,21,24)
• InChIKey: XIIYRSKEFFTAAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-oxobutanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-oxobutanamide
• 别名: 4-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.171173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12645867
• LogD (pH = 7.4): 0.12827362
• Log P: 0.1282969
• 摩尔折射率: 86.501 cm^3
• 极化性: 32.17114 Å^3
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.99
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 6