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

• ChemBase编号: 469035
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: N1(C(=O)c2cc(c(cc2C)C)C)Cc2n(cnc2)CC1
• Canonical SMILES: Cc1cc(C)c(cc1C(=O)N1CCn2c(C1)cnc2)C
• InChI: InChI=1S/C16H19N3O/c1-11-6-13(3)15(7-12(11)2)16(20)18-4-5-19-10-17-8-14(19)9-18/h6-8,10H,4-5,9H2,1-3H3
• InChIKey: YMKPHAHXWQNQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,4,5-trimethylbenzoyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
• IUPAC传统名: 7-(2,4,5-trimethylbenzoyl)-5H,6H,8H-imidazo[1,5-a]pyrazine
• 别名: 7-(2,4,5-trimethylbenzoyl)-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): 1.9165552
• LogD (pH = 7.4): 2.35785
• Log P: 2.3896577
• 摩尔折射率: 80.426 cm^3
• 极化性: 29.651794 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.0
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1