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

• ChemBase编号: 726153
• 分子式: C18H13N7
• 平均质量: 327.34272
• 单一同位素质量: 327.12324345
• SMILES: c12nc([nH]c1cnn2c1ccccc1)c1ccc(n2ncnc2)cc1
• Canonical SMILES: c1ccc(cc1)n1ncc2c1nc([nH]2)c1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H13N7/c1-2-4-15(5-3-1)25-18-16(10-20-25)22-17(23-18)13-6-8-14(9-7-13)24-12-19-11-21-24/h1-12H,(H,22,23)
• InChIKey: MRSOQTUYUPSKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-phenyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-{1-phenyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)-1,2,4-triazole
• 别名: 1-phenyl-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: 9.309344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7589686
• LogD (pH = 7.4): 2.7754645
• Log P: 2.7804046
• 摩尔折射率: 106.1697 cm^3
• 极化性: 37.549217 Å^3
• 极化表面积: 77.21 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: 4.02
• LOG S: -5.02
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3