1-phenyl-5-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl}-1H-pyrazole

• ChemBase编号: 394040
• 分子式: C21H15N5
• 平均质量: 337.3773
• 单一同位素质量: 337.13274551
• SMILES: c1(c2nc3c(cc2c2ccccc2)cn[nH]3)n(ncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cc2cn[nH]c2nc1c1ccnn1c1ccccc1
• InChI: InChI=1S/C21H15N5/c1-3-7-15(8-4-1)18-13-16-14-22-25-21(16)24-20(18)19-11-12-23-26(19)17-9-5-2-6-10-17/h1-14H,(H,22,24,25)
• InChIKey: FSYDLXOKJHGWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-5-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl}-1H-pyrazole
• IUPAC传统名: 1-phenyl-5-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl}pyrazole
• 别名: 5-phenyl-6-(1-phenyl-1H-pyrazol-5-yl)-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• Acid pKa: 10.85684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1321793
• LogD (pH = 7.4): 4.1320696
• Log P: 4.132218
• 摩尔折射率: 102.0084 cm^3
• 极化性: 42.27249 Å^3
• 极化表面积: 59.39 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: 4.69
• LOG S: -5.71
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3