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

• ChemBase编号: 715998
• 分子式: C19H16F2N4O2
• 平均质量: 370.3527464
• 单一同位素质量: 370.12413221
• SMILES: c12nc(c3c(cc(c(c3)OC)OC)F)[nH]c1cnn2Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(c(cc1OC)F)c1[nH]c2c(n1)n(nc2)Cc1cccc(c1)F
• InChI: InChI=1S/C19H16F2N4O2/c1-26-16-7-13(14(21)8-17(16)27-2)18-23-15-9-22-25(19(15)24-18)10-11-4-3-5-12(20)6-11/h3-9H,10H2,1-2H3,(H,23,24)
• InChIKey: METUDQAYOFLEQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.855422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4055808
• LogD (pH = 7.4): 3.404432
• Log P: 3.4176817
• 摩尔折射率: 117.1474 cm^3
• 极化性: 36.801075 Å^3
• 极化表面积: 64.96 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: 1
• Log P: 4.33
• LOG S: -5.59
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5