4-{[5-(1,4-dioxane-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}thiomorpholine

• ChemBase编号: 622105
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c12n(nc(c1)CN1CCSCC1)CCN(C(=O)C1OCCOC1)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CN1CCSCC1)C1COCCO1
• InChI: InChI=1S/C16H24N4O3S/c21-16(15-12-22-5-6-23-15)19-1-2-20-14(11-19)9-13(17-20)10-18-3-7-24-8-4-18/h9,15H,1-8,10-12H2
• InChIKey: PYNQWIYLLYJDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1,4-dioxane-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[5-(1,4-dioxane-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}thiomorpholine
• 别名: 5-(1,4-dioxan-2-ylcarbonyl)-2-(4-thiomorpholinylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 16.04472
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4944242
• LogD (pH = 7.4): -0.52731186
• Log P: -0.47876513
• 摩尔折射率: 104.3376 cm^3
• 极化性: 36.11444 Å^3
• 极化表面积: 59.83 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: 0
• Log P: -0.99
• LOG S: -2.23
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3