5-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 767658
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c12nc([nH]c1cnn2Cc1oc(cc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c([nH]1)cnn2Cc1ccc(o1)C
• InChI: InChI=1S/C17H16N4O2/c1-11-7-8-12(23-11)10-21-17-14(9-18-21)19-16(20-17)13-5-3-4-6-15(13)22-2/h3-9H,10H2,1-2H3,(H,19,20)
• InChIKey: VVMLLMKNXOMHET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(2-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2-methoxyphenyl)-1-[(5-methyl-2-furyl)methyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.988571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5351503
• LogD (pH = 7.4): 2.5398834
• Log P: 2.549757
• 摩尔折射率: 107.792 cm^3
• 极化性: 33.5578 Å^3
• 极化表面积: 68.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.36
• 极化表面积: 68.87 Å^2