2-{4-[1-(pyridin-3-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}pyridine

• ChemBase编号: 456417
• 分子式: C21H16N6
• 平均质量: 352.39194
• 单一同位素质量: 352.14364454
• SMILES: c12nc([nH]c1cnn2Cc1cnccc1)c1ccc(c2ncccc2)cc1
• Canonical SMILES: c1ccc(nc1)c1ccc(cc1)c1nc2c([nH]1)cnn2Cc1cccnc1
• InChI: InChI=1S/C21H16N6/c1-2-11-23-18(5-1)16-6-8-17(9-7-16)20-25-19-13-24-27(21(19)26-20)14-15-4-3-10-22-12-15/h1-13H,14H2,(H,25,26)
• InChIKey: RZTNIUFXLFWUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(pyridin-3-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}pyridine
• IUPAC传统名: 2-{4-[1-(pyridin-3-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}pyridine
• 别名: 1-(pyridin-3-ylmethyl)-5-(4-pyridin-2-ylphenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.279621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.852507
• LogD (pH = 7.4): 3.0375075
• Log P: 3.045351
• 摩尔折射率: 124.2386 cm^3
• 极化性: 41.636757 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.37
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4