3-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 464236
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1n2c(cc1CN1CCC(N3C(=O)OCC3)CC1)CNCC2
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H23N5O2/c21-15-19(7-8-22-15)13-1-4-18(5-2-13)11-12-9-14-10-16-3-6-20(14)17-12/h9,13,16H,1-8,10-11H2
• InChIKey: IUVWFDMRRCEQKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)-1,3-oxazolidin-2-one
• 别名: 3-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4-piperidinyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9518752
• LogD (pH = 7.4): -1.0900717
• Log P: -0.5677338
• 摩尔折射率: 93.5153 cm^3
• 极化性: 31.943817 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -0.65
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3