4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-8-(trifluoromethyl)quinoline

• ChemBase编号: 532607
• 分子式: C16H13F3N4
• 平均质量: 318.2964296
• 单一同位素质量: 318.1092311
• SMILES: N1(c2c3c(c(C(F)(F)F)ccc3)ncc2)Cc2n(cnc2)CC1
• Canonical SMILES: FC(c1cccc2c1nccc2N1CCn2c(C1)cnc2)(F)F
• InChI: InChI=1S/C16H13F3N4/c17-16(18,19)13-3-1-2-12-14(4-5-21-15(12)13)22-6-7-23-10-20-8-11(23)9-22/h1-5,8,10H,6-7,9H2
• InChIKey: MRDUVGOZKOTRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-8-(trifluoromethyl)quinoline
• IUPAC传统名: 4-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-8-(trifluoromethyl)quinoline
• 别名: 4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-8-(trifluoromethyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3071768
• LogD (pH = 7.4): 2.6069493
• Log P: 2.6949482
• 摩尔折射率: 80.7542 cm^3
• 极化性: 30.184696 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.95
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 1