2-{1-[(3-chlorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1,3-thiazole

• ChemBase编号: 563586
• 分子式: C14H10ClN5S
• 平均质量: 315.7807
• 单一同位素质量: 315.03454403
• SMILES: c12nc([nH]c1cnn2Cc1cc(Cl)ccc1)c1nccs1
• Canonical SMILES: Clc1cccc(c1)Cn1ncc2c1nc([nH]2)c1nccs1
• InChI: InChI=1S/C14H10ClN5S/c15-10-3-1-2-9(6-10)8-20-13-11(7-17-20)18-12(19-13)14-16-4-5-21-14/h1-7H,8H2,(H,18,19)
• InChIKey: YGGLRROAAAKNHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-chlorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1,3-thiazole
• IUPAC传统名: 2-{1-[(3-chlorophenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}-1,3-thiazole
• 别名: 1-(3-chlorobenzyl)-5-(1,3-thiazol-2-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.4919877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.08334
• LogD (pH = 7.4): 2.871577
• Log P: 3.0880027
• 摩尔折射率: 113.7668 cm^3
• 极化性: 31.425083 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.57
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3