7-(2-phenylmethanesulfonylbenzoyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazine

• ChemBase编号: 329205
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: S(=O)(=O)(c1c(C(=O)N2Cc3n(cnc3)CC2)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1S(=O)(=O)Cc1ccccc1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C20H19N3O3S/c24-20(22-10-11-23-15-21-12-17(23)13-22)18-8-4-5-9-19(18)27(25,26)14-16-6-2-1-3-7-16/h1-9,12,15H,10-11,13-14H2
• InChIKey: BNOWFCYLJJYXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-phenylmethanesulfonylbenzoyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
• IUPAC传统名: 7-(2-phenylmethanesulfonylbenzoyl)-5H,6H,8H-imidazo[1,5-a]pyrazine
• 别名: 7-[2-(benzylsulfonyl)benzoyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 18.059937
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.093262
• LogD (pH = 7.4): 1.5345569
• Log P: 1.5663644
• 摩尔折射率: 103.8356 cm^3
• 极化性: 39.94143 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.27
• LOG S: -3.06
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4