4-{1-phenyl-4-[1-(pyridin-4-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazol-3-yl}pyridine

• ChemBase编号: 408900
• 分子式: C24H18N8
• 平均质量: 418.45332
• 单一同位素质量: 418.16544262
• SMILES: c12nc(c3c(nn(c3)c3ccccc3)c3ccncc3)[nH]c1cnn2Cc1ccncc1
• Canonical SMILES: n1ccc(cc1)c1nn(cc1c1nc2c([nH]1)cnn2Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C24H18N8/c1-2-4-19(5-3-1)31-16-20(22(30-31)18-8-12-26-13-9-18)23-28-21-14-27-32(24(21)29-23)15-17-6-10-25-11-7-17/h1-14,16H,15H2,(H,28,29)
• InChIKey: SUQQQZNGZRZBHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.652935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9613895
• LogD (pH = 7.4): 3.1078637
• Log P: 3.1311696
• 摩尔折射率: 142.6003 cm^3
• 极化性: 48.71972 Å^3
• 极化表面积: 90.1 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: 3.04
• LOG S: -3.55
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5