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

• ChemBase编号: 451397
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: c12nc(c3n(cnc3)C)[nH]c1cnn2Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)Cn1ncc2c1nc([nH]2)c1cncn1C
• InChI: InChI=1S/C14H14N6O/c1-9-3-4-10(21-9)7-20-14-11(5-16-20)17-13(18-14)12-6-15-8-19(12)2/h3-6,8H,7H2,1-2H3,(H,17,18)
• InChIKey: ZGQUJUYFPANEGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.720038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47433284
• LogD (pH = 7.4): 0.7088211
• Log P: 0.73263544
• 摩尔折射率: 99.0578 cm^3
• 极化性: 29.621613 Å^3
• 极化表面积: 77.46 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: 2.06
• LOG S: -3.02
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 3