5-(8-methoxy-2H-chromen-3-yl)-1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 410230
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: c12nc(C3=Cc4c(OC3)c(OC)ccc4)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: COc1cccc2c1OCC(=C2)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C19H16N4O2S/c1-24-16-6-2-4-12-8-13(11-25-17(12)16)18-21-15-9-20-23(19(15)22-18)10-14-5-3-7-26-14/h2-9H,10-11H2,1H3,(H,21,22)
• InChIKey: QYBXPNOSQQXXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(8-methoxy-2H-chromen-3-yl)-1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(8-methoxy-2H-chromen-3-yl)-1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(8-methoxy-2H-chromen-3-yl)-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.077336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2548409
• LogD (pH = 7.4): 3.2667987
• Log P: 3.2749753
• 摩尔折射率: 111.2303 cm^3
• 极化性: 38.287178 Å^3
• 极化表面积: 64.96 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: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.26
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4