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

• ChemBase编号: 621727
• 分子式: C18H14N6S
• 平均质量: 346.40896
• 单一同位素质量: 346.10006548
• SMILES: c12nc(c3cn(nc3)c3ccccc3)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C18H14N6S/c1-2-5-14(6-3-1)23-11-13(9-19-23)17-21-16-10-20-24(18(16)22-17)12-15-7-4-8-25-15/h1-11H,12H2,(H,21,22)
• InChIKey: AAXPODLZJBGUPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.782114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4351897
• LogD (pH = 7.4): 3.4307296
• Log P: 3.44632
• 摩尔折射率: 119.0398 cm^3
• 极化性: 38.147953 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.28
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4