4-(4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 654701
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C18H19N3O2/c1-18(2,23)8-7-14-3-5-15(6-4-14)17(22)20-9-10-21-13-19-11-16(21)12-20/h3-6,11,13,23H,9-10,12H2,1-2H3
• InChIKey: GWNRAGQUQSUYTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.709604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77993697
• LogD (pH = 7.4): 1.2212317
• Log P: 1.2530395
• 摩尔折射率: 86.8072 cm^3
• 极化性: 33.082138 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.8
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3