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

• ChemBase编号: 695054
• 分子式: C15H12N4S
• 平均质量: 280.34758
• 单一同位素质量: 280.0782674
• SMILES: c12c(nc([nH]2)c2sccc2)n(nc1c1ccccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1cccs1)c1ccccc1
• InChI: InChI=1S/C15H12N4S/c1-19-15-13(12(18-19)10-6-3-2-4-7-10)16-14(17-15)11-8-5-9-20-11/h2-9H,1H3,(H,16,17)
• InChIKey: SNSSESZWZVBLSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.073981
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5261166
• LogD (pH = 7.4): 3.4609716
• Log P: 3.533371
• 摩尔折射率: 100.8297 cm^3
• 极化性: 32.472576 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.09
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2