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

• ChemBase编号: 458996
• 分子式: C13H11N7
• 平均质量: 265.27334
• 单一同位素质量: 265.10759339
• SMILES: c12nc([nH]c1cnn2C)c1ccc(n2ncnc2)cc1
• Canonical SMILES: Cn1ncc2c1nc([nH]2)c1ccc(cc1)n1cncn1
• InChI: InChI=1S/C13H11N7/c1-19-13-11(6-15-19)17-12(18-13)9-2-4-10(5-3-9)20-8-14-7-16-20/h2-8H,1H3,(H,17,18)
• InChIKey: WXJIKFRSUWJXDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.431261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0820987
• LogD (pH = 7.4): 1.1183833
• Log P: 1.1224461
• 摩尔折射率: 96.7114 cm^3
• 极化性: 29.003271 Å^3
• 极化表面积: 77.21 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: 2.08
• LOG S: -2.91
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 2