1-(2-fluorophenyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine

• ChemBase编号: 589438
• 分子式: C17H22FN5
• 平均质量: 315.3884832
• 单一同位素质量: 315.18592395
• SMILES: n1n2c(cc1CN1CCN(c3c(F)cccc3)CC1)CNCC2
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H22FN5/c18-16-3-1-2-4-17(16)22-9-7-21(8-10-22)13-14-11-15-12-19-5-6-23(15)20-14/h1-4,11,19H,5-10,12-13H2
• InChIKey: QDBUCZYFNZPPSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• 别名: 2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0225546
• LogD (pH = 7.4): 1.1710169
• Log P: 1.6117413
• 摩尔折射率: 100.9034 cm^3
• 极化性: 33.768612 Å^3
• 极化表面积: 36.33 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: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.13
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3