10-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 590918
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C18H16N4O2/c23-17-14-3-1-2-12-4-5-20(16(12)14)10-15(17)18(24)21-6-7-22-11-19-8-13(22)9-21/h1-3,8,10-11H,4-7,9H2
• InChIKey: ALHQICXWXFHHCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC传统名: 10-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15845622
• LogD (pH = 7.4): 0.59975123
• Log P: 0.6315588
• 摩尔折射率: 90.6256 cm^3
• 极化性: 33.21151 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.39
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 1