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

• ChemBase编号: 475892
• 分子式: C13H10N4S2
• 平均质量: 286.3753
• 单一同位素质量: 286.03468834
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1cscc1
• Canonical SMILES: c1csc(c1)Cn1ncc2c1nc([nH]2)c1ccsc1
• InChI: InChI=1S/C13H10N4S2/c1-2-10(19-4-1)7-17-13-11(6-14-17)15-12(16-13)9-3-5-18-8-9/h1-6,8H,7H2,(H,15,16)
• InChIKey: QMCBKHXCFNPZRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.130746
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1209943
• LogD (pH = 7.4): 3.133676
• Log P: 3.1409435
• 摩尔折射率: 97.7839 cm^3
• 极化性: 29.720133 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: 3.61
• LOG S: -4.37
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3