2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}ethan-1-one

• ChemBase编号: 743063
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C15H21N5O/c1-4-14-11(2)17-20(12(14)3)9-15(21)18-5-6-19-10-16-7-13(19)8-18/h7,10H,4-6,8-9H2,1-3H3
• InChIKey: OTKJVWFOTFFKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}ethanone
• 别名: 7-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): -0.08869458
• LogD (pH = 7.4): 0.35473433
• Log P: 0.38657558
• 摩尔折射率: 92.4176 cm^3
• 极化性: 30.371809 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.1
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3