5-[2-(difluoromethoxy)phenyl]-1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 764344
• 分子式: C16H12F2N4OS
• 平均质量: 346.3544864
• 单一同位素质量: 346.06998846
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1c1[nH]c2c(n1)n(nc2)Cc1cccs1)F
• InChI: InChI=1S/C16H12F2N4OS/c17-16(18)23-13-6-2-1-5-11(13)14-20-12-8-19-22(15(12)21-14)9-10-4-3-7-24-10/h1-8,16H,9H2,(H,20,21)
• InChIKey: BWQMGWQMZUVXOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9552145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1153984
• LogD (pH = 7.4): 4.118959
• Log P: 4.1295886
• 摩尔折射率: 107.1502 cm^3
• 极化性: 33.044804 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.0
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7