4-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]morpholine

• ChemBase编号: 702449
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H22N6O/c1-4-21-13(12-16-1)11-14(18-21)15-17-2-3-20(15)6-5-19-7-9-22-10-8-19/h2-3,11,16H,1,4-10,12H2
• InChIKey: JENAVCYXMJNCTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]morpholine
• 别名: 2-{1-[2-(4-morpholinyl)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7581031
• LogD (pH = 7.4): -0.6732321
• Log P: 0.023901572
• 摩尔折射率: 105.7926 cm^3
• 极化性: 32.926388 Å^3
• 极化表面积: 60.14 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: -1.85
• LOG S: -0.13
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 4