6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-9H-purine

• ChemBase编号: 552888
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c12c(N3CCC(c4c(cn[nH]4)c4ccccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: c1ccc(cc1)c1cn[nH]c1C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H19N7/c1-2-4-13(5-3-1)15-10-24-25-16(15)14-6-8-26(9-7-14)19-17-18(21-11-20-17)22-12-23-19/h1-5,10-12,14H,6-9H2,(H,24,25)(H,20,21,22,23)
• InChIKey: OXZWBTSCYNDVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-9H-purine
• IUPAC传统名: 6-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]-9H-purine
• 别名: 6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-9H-purine

理论计算性质

JChem

• Acid pKa: 9.840501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3583782
• LogD (pH = 7.4): 2.4657667
• Log P: 2.470603
• 摩尔折射率: 101.8912 cm^3
• 极化性: 39.100452 Å^3
• 极化表面积: 86.38 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: 2
• Log P: 3.61
• LOG S: -4.8
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 3