1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(pyridin-3-yl)piperazine

• ChemBase编号: 696662
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1n2c(cc1CN1CCN(c3cnccc3)CC1)CNCC2
• Canonical SMILES: c1ccc(cn1)N1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H22N6/c1-2-15(11-17-3-1)21-8-6-20(7-9-21)13-14-10-16-12-18-4-5-22(16)19-14/h1-3,10-11,18H,4-9,12-13H2
• InChIKey: LVXFESPDVOIORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(pyridin-3-yl)piperazine
• 别名: 2-{[4-(3-pyridinyl)-1-piperazinyl]methyl}-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: 1
• LogD (pH = 5.5): -2.751544
• LogD (pH = 7.4): -0.20561859
• Log P: 0.2513669
• 摩尔折射率: 98.5301 cm^3
• 极化性: 33.21237 Å^3
• 极化表面积: 49.22 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: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: 0.2
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 3