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

• ChemBase编号: 662617
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: n12c(cc(n1)CN1CCN(c3cnccc3)CC1)CN(Cc1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)CN1CCn2c(C1)cc(n2)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C23H28N6O/c30-23-5-1-3-19(13-23)16-27-9-12-29-22(18-27)14-20(25-29)17-26-7-10-28(11-8-26)21-4-2-6-24-15-21/h1-6,13-15,30H,7-12,16-18H2
• InChIKey: SICTUDMFLYRZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenol
• IUPAC传统名: 3-[(2-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenol
• 别名: 3-{[2-{[4-(3-pyridinyl)-1-piperazinyl]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.416595
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7106425
• LogD (pH = 7.4): 2.0054822
• Log P: 2.0553226
• 摩尔折射率: 130.4183 cm^3
• 极化性: 45.252113 Å^3
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -0.98
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 5