2-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-(4-methoxyphenyl)-1H-imidazole

• ChemBase编号: 437134
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c12nc(c3n(c4ccc(cc4)OC)ccn3)[nH]c1cnn2Cc1occc1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1[nH]c2c(n1)n(nc2)Cc1ccco1
• InChI: InChI=1S/C19H16N6O2/c1-26-14-6-4-13(5-7-14)24-9-8-20-19(24)17-22-16-11-21-25(18(16)23-17)12-15-3-2-10-27-15/h2-11H,12H2,1H3,(H,22,23)
• InChIKey: COJZJROENUMLMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.889622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4566765
• LogD (pH = 7.4): 2.3854985
• Log P: 2.490905
• 摩尔折射率: 140.5561 cm^3
• 极化性: 38.20718 Å^3
• 极化表面积: 86.69 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: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.8
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 5