5-[2-(prop-2-en-1-yloxy)phenyl]-1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 412680
• 分子式: C18H16N4OS
• 平均质量: 336.41084
• 单一同位素质量: 336.10448215
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C18H16N4OS/c1-2-9-23-16-8-4-3-7-14(16)17-20-15-11-19-22(18(15)21-17)12-13-6-5-10-24-13/h2-8,10-11H,1,9,12H2,(H,20,21)
• InChIKey: QWNUOXYLOWFYBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.986943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9193017
• LogD (pH = 7.4): 3.9241686
• Log P: 3.9340801
• 摩尔折射率: 116.304 cm^3
• 极化性: 37.02153 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6
• 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: -5.2
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6