7-[2-(3-methylphenyl)benzoyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine

• ChemBase编号: 839882
• 分子式: C20H19N3O
• 平均质量: 317.38436
• 单一同位素质量: 317.15281224
• SMILES: N1(C(=O)c2c(c3cc(ccc3)C)cccc2)Cc2n(cnc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccccc1C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C20H19N3O/c1-15-5-4-6-16(11-15)18-7-2-3-8-19(18)20(24)22-9-10-23-14-21-12-17(23)13-22/h2-8,11-12,14H,9-10,13H2,1H3
• InChIKey: LZIYECBHXQOVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3-methylphenyl)benzoyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
• IUPAC传统名: 7-[2-(3-methylphenyl)benzoyl]-5H,6H,8H-imidazo[1,5-a]pyrazine
• 别名: 7-[(3'-methylbiphenyl-2-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5369377
• LogD (pH = 7.4): 2.9782329
• Log P: 3.0100403
• 摩尔折射率: 95.4798 cm^3
• 极化性: 37.107937 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.8
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2