1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 408270
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1Cc2n(cnc2)CC1)cccc3
• Canonical SMILES: O=C(C1CCCc2c1[nH]c1c2cccc1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C19H20N4O/c24-19(22-8-9-23-12-20-10-13(23)11-22)16-6-3-5-15-14-4-1-2-7-17(14)21-18(15)16/h1-2,4,7,10,12,16,21H,3,5-6,8-9,11H2
• InChIKey: DKZUGSQFHOFFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 1-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• 别名: 1-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 16.666056
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4124488
• LogD (pH = 7.4): 1.853758
• Log P: 1.8855726
• 摩尔折射率: 92.7323 cm^3
• 极化性: 36.344513 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.92
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 1