1-[5-(1,4-dioxane-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]pyrrolidine

• ChemBase编号: 520185
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)C1OCCOC1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)C1COCCO1
• InChI: InChI=1S/C16H22N4O4/c21-15(18-3-1-2-4-18)13-9-12-10-19(5-6-20(12)17-13)16(22)14-11-23-7-8-24-14/h9,14H,1-8,10-11H2
• InChIKey: JDHVFXMJNZCCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1,4-dioxane-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]pyrrolidine
• IUPAC传统名: 1-[5-(1,4-dioxane-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]pyrrolidine
• 别名: 5-(1,4-dioxan-2-ylcarbonyl)-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 16.044718
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.77315325
• LogD (pH = 7.4): -0.77315235
• Log P: -0.77315235
• 摩尔折射率: 96.9978 cm^3
• 极化性: 32.60515 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.14
• LOG S: -1.98
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2