2-ethoxy-4-[1-(pentan-3-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenol

• ChemBase编号: 622300
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12nc([nH]c1cnn2C(CC)CC)c1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)c1nc2c([nH]1)cnn2C(CC)CC
• InChI: InChI=1S/C17H22N4O2/c1-4-12(5-2)21-17-13(10-18-21)19-16(20-17)11-7-8-14(22)15(9-11)23-6-3/h7-10,12,22H,4-6H2,1-3H3,(H,19,20)
• InChIKey: FGCRVUTXAFQHME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-4-[1-(pentan-3-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenol
• IUPAC传统名: 2-ethoxy-4-[1-(pentan-3-yl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenol
• 别名: 2-ethoxy-4-[1-(1-ethylpropyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.137302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4069877
• LogD (pH = 7.4): 3.4294894
• Log P: 3.4371462
• 摩尔折射率: 110.5837 cm^3
• 极化性: 35.142117 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.29
• LOG S: -5.16
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 6