2-hydroxy-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-phenylethan-1-one

• ChemBase编号: 698705
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: N1(C(=O)C(c2ccccc2)O)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(C(c1ccccc1)O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C14H15N3O2/c18-13(11-4-2-1-3-5-11)14(19)16-6-7-17-10-15-8-12(17)9-16/h1-5,8,10,13,18H,6-7,9H2
• InChIKey: IZSQXNDHIUFDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-phenylethan-1-one
• IUPAC传统名: 2-hydroxy-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-phenylethanone
• 别名: 2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-2-oxo-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.449232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35872063
• LogD (pH = 7.4): 0.08258316
• Log P: 0.114400506
• 摩尔折射率: 70.692 cm^3
• 极化性: 27.042097 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.43
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2