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

• ChemBase编号: 569938
• 分子式: C19H16N6S
• 平均质量: 360.43554
• 单一同位素质量: 360.11571554
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: c1cnn(c1)Cc1cccc(c1)c1nc2c([nH]1)cnn2Cc1cccs1
• InChI: InChI=1S/C19H16N6S/c1-4-14(12-24-8-3-7-20-24)10-15(5-1)18-22-17-11-21-25(19(17)23-18)13-16-6-2-9-26-16/h1-11H,12-13H2,(H,22,23)
• InChIKey: DTOFTOLUGGZEPY-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}methyl)-1H-pyrazole
• IUPAC传统名: 1-({3-[1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}methyl)pyrazole
• 别名: 5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.299705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.484827
• LogD (pH = 7.4): 3.5077028
• Log P: 3.5128348
• 摩尔折射率: 134.1941 cm^3
• 极化性: 39.21631 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.09
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5