5-(2,6-difluoro-4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 474845
• 分子式: C16H12F2N4OS
• 平均质量: 346.3544864
• 单一同位素质量: 346.06998846
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C16H12F2N4OS/c1-23-9-5-11(17)14(12(18)6-9)15-20-13-7-19-22(16(13)21-15)8-10-3-2-4-24-10/h2-7H,8H2,1H3,(H,20,21)
• InChIKey: MSNGXUZFNGKPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluoro-4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(2,6-difluoro-4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2,6-difluoro-4-methoxyphenyl)-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.431466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4822252
• LogD (pH = 7.4): 3.4544604
• Log P: 3.4882343
• 摩尔折射率: 107.5741 cm^3
• 极化性: 32.987286 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.43
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7