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

• ChemBase编号: 315551
• 分子式: C18H14N6O
• 平均质量: 330.34336
• 单一同位素质量: 330.1229091
• SMILES: c12c(nc([nH]2)c2oc(c3[nH]ncc3)cc2)n(nc1c1ccccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1ccc(o1)c1ccn[nH]1)c1ccccc1
• InChI: InChI=1S/C18H14N6O/c1-24-18-16(15(23-24)11-5-3-2-4-6-11)20-17(21-18)14-8-7-13(25-14)12-9-10-19-22-12/h2-10H,1H3,(H,19,22)(H,20,21)
• InChIKey: SAPIOWDYOFGDEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.442247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.601868
• LogD (pH = 7.4): 2.3728337
• Log P: 2.607881
• 摩尔折射率: 114.9093 cm^3
• 极化性: 38.461456 Å^3
• 极化表面积: 88.32 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: 2
• Log P: 4.41
• LOG S: -5.37
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3