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

• ChemBase编号: 824049
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nn2c(c1)CN(C(=O)c1cnncc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1ccnnc1)N1CCCC1
• InChI: InChI=1S/C16H18N6O2/c23-15(12-3-4-17-18-10-12)21-7-8-22-13(11-21)9-14(19-22)16(24)20-5-1-2-6-20/h3-4,9-10H,1-2,5-8,11H2
• InChIKey: HNTQCWABJASEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridazine
• IUPAC传统名: 4-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridazine
• 别名: 5-(pyridazin-4-ylcarbonyl)-2-(pyrrolidin-1-ylcarbonyl)-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: 0
• LogD (pH = 5.5): -0.93576187
• LogD (pH = 7.4): -0.93575466
• Log P: -0.93575454
• 摩尔折射率: 100.1015 cm^3
• 极化性: 32.137905 Å^3
• 极化表面积: 84.22 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: -1.5
• LOG S: -1.61
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2