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

• ChemBase编号: 516322
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: N1(C(=O)c2c(c(OC)ccc2)C)Cc2n(cnc2)CC1
• Canonical SMILES: COc1cccc(c1C)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C15H17N3O2/c1-11-13(4-3-5-14(11)20-2)15(19)17-6-7-18-10-16-8-12(18)9-17/h3-5,8,10H,6-7,9H2,1-2H3
• InChIKey: WQYDYTDWVKUGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxy-2-methylbenzoyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
• IUPAC传统名: 7-(3-methoxy-2-methylbenzoyl)-5H,6H,8H-imidazo[1,5-a]pyrazine
• 别名: 7-(3-methoxy-2-methylbenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7320412
• LogD (pH = 7.4): 1.1733361
• Log P: 1.2051437
• 摩尔折射率: 76.8068 cm^3
• 极化性: 28.652426 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.71
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2