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

• ChemBase编号: 599661
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c12nc([nH]c1cnn2Cc1cnccc1)C(CC)CC
• Canonical SMILES: CCC(c1[nH]c2c(n1)n(nc2)Cc1cccnc1)CC
• InChI: InChI=1S/C15H19N5/c1-3-12(4-2)14-18-13-9-17-20(15(13)19-14)10-11-6-5-7-16-8-11/h5-9,12H,3-4,10H2,1-2H3,(H,18,19)
• InChIKey: FBWDQIUABMLYPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.199367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1488187
• LogD (pH = 7.4): 2.4553773
• Log P: 2.4609017
• 摩尔折射率: 89.3738 cm^3
• 极化性: 30.37132 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5