2-(2-chloro-6-fluorophenyl)-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}acetamide

• ChemBase编号: 654362
• 分子式: C15H12ClFN4O
• 平均质量: 318.7333832
• 单一同位素质量: 318.06836692
• SMILES: n12c(ncc1CNC(=O)Cc1c(F)cccc1Cl)cncc2
• Canonical SMILES: O=C(Cc1c(F)cccc1Cl)NCc1cnc2n1ccnc2
• InChI: InChI=1S/C15H12ClFN4O/c16-12-2-1-3-13(17)11(12)6-15(22)20-8-10-7-19-14-9-18-4-5-21(10)14/h1-5,7,9H,6,8H2,(H,20,22)
• InChIKey: QEROTTIQNRYVHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}acetamide
• 别名: 2-(2-chloro-6-fluorophenyl)-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.853492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9857414
• LogD (pH = 7.4): 0.987555
• Log P: 0.9875796
• 摩尔折射率: 81.3173 cm^3
• 极化性: 30.336784 Å^3
• 极化表面积: 59.29 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: 0.21
• LOG S: -3.01
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4