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

• ChemBase编号: 405571
• 分子式: C14H13F2N3O
• 平均质量: 277.2693264
• 单一同位素质量: 277.10266849
• SMILES: c1(C(=O)N2Cc3n(cnc3)CC2)c(c(ccc1F)C)F
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCn2c(C1)cnc2)F)C
• InChI: InChI=1S/C14H13F2N3O/c1-9-2-3-11(15)12(13(9)16)14(20)18-4-5-19-8-17-6-10(19)7-18/h2-3,6,8H,4-5,7H2,1H3
• InChIKey: LVMCBHBJBJTIJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1751164
• LogD (pH = 7.4): 1.6164112
• Log P: 1.6482189
• 摩尔折射率: 70.7764 cm^3
• 极化性: 25.583387 Å^3

Provided by Chembridge

• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 2
• 质子供体: 0
• Log P: -0.65
• LOG S: -1.98