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

• ChemBase编号: 532958
• 分子式: C15H15N7
• 平均质量: 293.3265
• 单一同位素质量: 293.13889352
• SMILES: c12nc(c3n(cnc3)CC)[nH]c1cnn2Cc1ccncc1
• Canonical SMILES: CCn1cncc1c1[nH]c2c(n1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C15H15N7/c1-2-21-10-17-8-13(21)14-19-12-7-18-22(15(12)20-14)9-11-3-5-16-6-4-11/h3-8,10H,2,9H2,1H3,(H,19,20)
• InChIKey: JXEFZOXCWDEUPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.719968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20590304
• LogD (pH = 7.4): 0.58599305
• Log P: 0.611963
• 摩尔折射率: 104.1089 cm^3
• 极化性: 31.924788 Å^3
• 极化表面积: 77.21 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: 1.42
• LOG S: -1.25
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4