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

• ChemBase编号: 612094
• 分子式: C16H14N4S2
• 平均质量: 326.43916
• 单一同位素质量: 326.06598847
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C16H14N4S2/c1-21-12-5-2-4-11(8-12)15-18-14-9-17-20(16(14)19-15)10-13-6-3-7-22-13/h2-9H,10H2,1H3,(H,18,19)
• InChIKey: DLTISFCMASBMTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.282201
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9618962
• LogD (pH = 7.4): 3.983408
• Log P: 3.9887187
• 摩尔折射率: 113.437 cm^3
• 极化性: 35.94347 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.45
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5