1-(4-ethoxy-3-methylphenyl)-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}butane-1,4-dione

• ChemBase编号: 780864
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12n(cnc2)CCN(C(=O)CCC(=O)c2cc(c(cc2)OCC)C)C1
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C19H23N3O3/c1-3-25-18-6-4-15(10-14(18)2)17(23)5-7-19(24)21-8-9-22-13-20-11-16(22)12-21/h4,6,10-11,13H,3,5,7-9,12H2,1-2H3
• InChIKey: HAQCPDRSTHTDFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-3-methylphenyl)-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-ethoxy-3-methylphenyl)-4-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}butane-1,4-dione
• 别名: 4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-1-(4-ethoxy-3-methylphenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.147251
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81375456
• LogD (pH = 7.4): 1.2550642
• Log P: 1.2868791
• 摩尔折射率: 95.5953 cm^3
• 极化性: 36.28979 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.08
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6