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

• ChemBase编号: 850051
• 分子式: C18H14N6S
• 平均质量: 346.40896
• 单一同位素质量: 346.10006548
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1cc(n2nccc2)ccc1
• Canonical SMILES: c1csc(c1)Cn1ncc2c1nc([nH]2)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H14N6S/c1-4-13(10-14(5-1)23-8-3-7-19-23)17-21-16-11-20-24(18(16)22-17)12-15-6-2-9-25-15/h1-11H,12H2,(H,21,22)
• InChIKey: HTTWQKWSDKBFGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.277535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4197583
• LogD (pH = 7.4): 3.4409597
• Log P: 3.44632
• 摩尔折射率: 119.0398 cm^3
• 极化性: 38.137352 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: 4.12
• LOG S: -5.24
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4