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

• ChemBase编号: 666611
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: c12nc([nH]c1cnn2C)c1oc(c2nc3c(n2C)cccc3)cc1
• Canonical SMILES: Cn1c(nc2c1cccc2)c1ccc(o1)c1[nH]c2c(n1)n(nc2)C
• InChI: InChI=1S/C17H14N6O/c1-22-12-6-4-3-5-10(12)20-17(22)14-8-7-13(24-14)15-19-11-9-18-23(2)16(11)21-15/h3-9H,1-2H3,(H,19,21)
• InChIKey: IYUWBOKLNURENT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.899689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.226852
• LogD (pH = 7.4): 2.135084
• Log P: 2.2380993
• 摩尔折射率: 120.3528 cm^3
• 极化性: 36.07474 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.75
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 2