2-ethoxy-6-{1-[(3-fluorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenol

• ChemBase编号: 528764
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c12nc([nH]c1cnn2Cc1cc(F)ccc1)c1c(c(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1O)c1[nH]c2c(n1)n(nc2)Cc1cccc(c1)F
• InChI: InChI=1S/C19H17FN4O2/c1-2-26-16-8-4-7-14(17(16)25)18-22-15-10-21-24(19(15)23-18)11-12-5-3-6-13(20)9-12/h3-10,25H,2,11H2,1H3,(H,22,23)
• InChIKey: FZWRADFPRLJLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{1-[(3-fluorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenol
• IUPAC传统名: 2-ethoxy-6-{1-[(3-fluorophenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}phenol
• 别名: 2-ethoxy-6-[1-(3-fluorobenzyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]phenol

理论计算性质

JChem

• Acid pKa: 8.729048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4719036
• LogD (pH = 7.4): 3.467315
• Log P: 3.4858935
• 摩尔折射率: 117.1973 cm^3
• 极化性: 37.031143 Å^3
• 极化表面积: 75.96 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: 4
• 质子供体: 2
• Log P: 3.8
• LOG S: -5.02
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 5