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

• ChemBase编号: 784089
• 分子式: C15H11FN4S
• 平均质量: 298.3380432
• 单一同位素质量: 298.06884559
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C15H11FN4S/c16-11-5-3-10(4-6-11)14-18-13-8-17-20(15(13)19-14)9-12-2-1-7-21-12/h1-8H,9H2,(H,18,19)
• InChIKey: MKGMPDYIGBGOGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.339955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4727304
• LogD (pH = 7.4): 3.4984572
• Log P: 3.5032036
• 摩尔折射率: 100.8945 cm^3
• 极化性: 30.71214 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.86
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4