3-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 704850
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H20N6O2/c22-15-20(8-9-23-15)7-6-19-5-3-17-14(19)13-10-12-11-16-2-1-4-21(12)18-13/h3,5,10,16H,1-2,4,6-9,11H2
• InChIKey: BSKXZFMFBXSMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-{2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]ethyl}-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): -3.1085413
• LogD (pH = 7.4): -1.4723045
• Log P: -0.022977708
• 摩尔折射率: 105.5093 cm^3
• 极化性: 32.715866 Å^3
• 极化表面积: 77.21 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: 1
• Log P: -1.52
• LOG S: -0.51
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4