2-(4-{[5-(3-methoxypropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 774483
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n12c(cc(n1)CN1CCN(c3nccnc3)CC1)CN(CC2)CCCOC
• Canonical SMILES: COCCCN1CCn2c(C1)cc(n2)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H29N7O/c1-27-12-2-5-23-8-11-26-18(16-23)13-17(22-26)15-24-6-9-25(10-7-24)19-14-20-3-4-21-19/h3-4,13-14H,2,5-12,15-16H2,1H3
• InChIKey: MUNRQNWKZHCTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(3-methoxypropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[5-(3-methoxypropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 5-(3-methoxypropyl)-2-{[4-(2-pyrazinyl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.8669536
• LogD (pH = 7.4): -0.6066167
• Log P: 0.024184173
• 摩尔折射率: 117.8903 cm^3
• 极化性: 40.382656 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.44
• LOG S: -1.83
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7