5-(furan-3-yl)-1-(4-methoxyphenyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 755103
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c12c([nH]c(n1)c1cocc1)c(nn2c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1nc([nH]2)c1cocc1)C
• InChI: InChI=1S/C16H14N4O2/c1-10-14-16(18-15(17-14)11-7-8-22-9-11)20(19-10)12-3-5-13(21-2)6-4-12/h3-9H,1-2H3,(H,17,18)
• InChIKey: QVPLPKRSAGKXAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-3-yl)-1-(4-methoxyphenyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(furan-3-yl)-1-(4-methoxyphenyl)-3-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(3-furyl)-1-(4-methoxyphenyl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.689012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4861352
• LogD (pH = 7.4): 2.475897
• Log P: 2.49505
• 摩尔折射率: 92.202 cm^3
• 极化性: 32.47262 Å^3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.63
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 3