5-(2-fluoro-4,5-dimethoxyphenyl)-1-phenyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 736623
• 分子式: C18H15FN4O2
• 平均质量: 338.3357032
• 单一同位素质量: 338.11790396
• SMILES: c12nc(c3c(cc(c(c3)OC)OC)F)[nH]c1cnn2c1ccccc1
• Canonical SMILES: COc1cc(c(cc1OC)F)c1[nH]c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C18H15FN4O2/c1-24-15-8-12(13(19)9-16(15)25-2)17-21-14-10-20-23(18(14)22-17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,21,22)
• InChIKey: XTOAVHVHAPIMJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluoro-4,5-dimethoxyphenyl)-1-phenyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(2-fluoro-4,5-dimethoxyphenyl)-1-phenyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2-fluoro-4,5-dimethoxyphenyl)-1-phenyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.752123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2012825
• LogD (pH = 7.4): 3.1918476
• Log P: 3.208465
• 摩尔折射率: 101.7767 cm^3
• 极化性: 36.012733 Å^3
• 极化表面积: 64.96 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: 4.35
• LOG S: -5.38
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7