2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 582930
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: N1(C(c2n(ccc2)CC1)CC)CC(=O)Nc1cn(nc1)C
• Canonical SMILES: CCC1N(CCn2c1ccc2)CC(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C15H21N5O/c1-3-13-14-5-4-6-19(14)7-8-20(13)11-15(21)17-12-9-16-18(2)10-12/h4-6,9-10,13H,3,7-8,11H2,1-2H3,(H,17,21)
• InChIKey: GOEAFWQUWILAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.434356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6610103
• LogD (pH = 7.4): 1.230575
• Log P: 1.2459216
• 摩尔折射率: 94.3728 cm^3
• 极化性: 31.005804 Å^3
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.57
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 4