7-[2-(4-methylphenoxy)ethanesulfonyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine

• ChemBase编号: 484745
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: S(=O)(=O)(N1Cc2n(cnc2)CC1)CCOc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCCS(=O)(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C15H19N3O3S/c1-13-2-4-15(5-3-13)21-8-9-22(19,20)18-7-6-17-12-16-10-14(17)11-18/h2-5,10,12H,6-9,11H2,1H3
• InChIKey: LXXQTPSTTJRILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4-methylphenoxy)ethanesulfonyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
• IUPAC传统名: 7-[2-(4-methylphenoxy)ethanesulfonyl]-5H,6H,8H-imidazo[1,5-a]pyrazine
• 别名: 7-{[2-(4-methylphenoxy)ethyl]sulfonyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32859665
• LogD (pH = 7.4): 0.76868254
• Log P: 0.7999182
• 摩尔折射率: 83.9501 cm^3
• 极化性: 32.993694 Å^3
• 极化表面积: 64.43 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: 1.36
• LOG S: -2.71
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4