7-[4-(trifluoromethyl)benzoyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine

• ChemBase编号: 834546
• 分子式: C14H12F3N3O
• 平均质量: 295.2597896
• 单一同位素质量: 295.09324668
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N3O/c15-14(16,17)11-3-1-10(2-4-11)13(21)19-5-6-20-9-18-7-12(20)8-19/h1-4,7,9H,5-6,8H2
• InChIKey: FDSMZPKOPMVXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(trifluoromethyl)benzoyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
• IUPAC传统名: 7-[4-(trifluoromethyl)benzoyl]-5H,6H,8H-imidazo[1,5-a]pyrazine
• 别名: 7-[4-(trifluoromethyl)benzoyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2541395
• LogD (pH = 7.4): 1.6954345
• Log P: 1.7272421
• 摩尔折射率: 71.2761 cm^3
• 极化性: 25.542942 Å^3
• 极化表面积: 38.13 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: 0.57
• LOG S: -1.84
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1