2-(pyridin-3-yloxy)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase编号: 449568
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)COc1cnccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)COc1cccnc1
• InChI: InChI=1S/C18H21N5O3/c24-17(13-26-15-4-3-5-19-11-15)22-8-9-23-14(12-22)10-16(20-23)18(25)21-6-1-2-7-21/h3-5,10-11H,1-2,6-9,12-13H2
• InChIKey: HAQTWXRHGMAHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yloxy)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yloxy)-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 5-[(pyridin-3-yloxy)acetyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 16.512777
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35891613
• LogD (pH = 7.4): -0.29416382
• Log P: -0.29325548
• 摩尔折射率: 105.5298 cm^3
• 极化性: 35.737366 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.85
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4