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

• ChemBase编号: 521661
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(nn2c(c1)CN(c1nccnc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)c1cnccn1)N1CCCC1
• InChI: InChI=1S/C15H18N6O/c22-15(19-5-1-2-6-19)13-9-12-11-20(7-8-21(12)18-13)14-10-16-3-4-17-14/h3-4,9-10H,1-2,5-8,11H2
• InChIKey: JZWLLXWXKBPWCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrazine
• IUPAC传统名: 2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrazine
• 别名: 5-pyrazin-2-yl-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): 0.23075405
• LogD (pH = 7.4): 0.2308507
• Log P: 0.23085192
• 摩尔折射率: 93.9516 cm^3
• 极化性: 30.311394 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: -1.77
• LOG S: -1.17
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2