7-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine

• ChemBase编号: 820608
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2cc(c(cc2)OCC=C)OCC)Cc2n(cnc2)CC1
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C18H21N3O3/c1-3-9-24-16-6-5-14(10-17(16)23-4-2)18(22)20-7-8-21-13-19-11-15(21)12-20/h3,5-6,10-11,13H,1,4,7-9,12H2,2H3
• InChIKey: UWFDXNLNWPIVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
• IUPAC传统名: 7-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-5H,6H,8H-imidazo[1,5-a]pyrazine
• 别名: 7-[4-(allyloxy)-3-ethoxybenzoyl]-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): 1.1490062
• LogD (pH = 7.4): 1.5903013
• Log P: 1.6221088
• 摩尔折射率: 92.1401 cm^3
• 极化性: 34.689117 Å^3
• 极化表面积: 56.59 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: 1.93
• LOG S: -3.24
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6