3-{[5-(1,2-dihydroacenaphthylen-5-yl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine

• ChemBase编号: 550588
• 分子式: C22H17N5
• 平均质量: 351.40388
• 单一同位素质量: 351.14839557
• SMILES: c12nc([nH]c1cnn2Cc1cnccc1)c1c2c3c(cc1)CCc3ccc2
• Canonical SMILES: c1ccc(cn1)Cn1ncc2c1nc([nH]2)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H17N5/c1-4-15-6-7-16-8-9-18(17(5-1)20(15)16)21-25-19-12-24-27(22(19)26-21)13-14-3-2-10-23-11-14/h1-5,8-12H,6-7,13H2,(H,25,26)
• InChIKey: JYYMLLPJBXSXMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.239472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6205525
• LogD (pH = 7.4): 3.7746239
• Log P: 3.7825415
• 摩尔折射率: 126.3617 cm^3
• 极化性: 41.89949 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: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.34
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3