6-[4-(3-phenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-9H-purine

• ChemBase编号: 414172
• 分子式: C19H18N8O
• 平均质量: 374.39922
• 单一同位素质量: 374.16035724
• SMILES: c1(C(=O)N2CCN(c3c4c([nH]cn4)ncn3)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H18N8O/c28-19(14-10-24-25-15(14)13-4-2-1-3-5-13)27-8-6-26(7-9-27)18-16-17(21-11-20-16)22-12-23-18/h1-5,10-12H,6-9H2,(H,24,25)(H,20,21,22,23)
• InChIKey: BWGWLRSQCNRRMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-phenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-9H-purine
• IUPAC传统名: 6-[4-(3-phenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-9H-purine
• 别名: 6-{4-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinyl}-9H-purine

理论计算性质

JChem

• Acid pKa: 9.793858
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5628512
• LogD (pH = 7.4): 1.666512
• Log P: 1.6714051
• 摩尔折射率: 105.7709 cm^3
• 极化性: 40.16597 Å^3
• 极化表面积: 106.69 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.66
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 3