4-{1-cyclohexyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}benzonitrile

• ChemBase编号: 452698
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: c12nc([nH]c1cnn2C1CCCCC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1[nH]c2c(n1)n(nc2)C1CCCCC1
• InChI: InChI=1S/C17H17N5/c18-10-12-6-8-13(9-7-12)16-20-15-11-19-22(17(15)21-16)14-4-2-1-3-5-14/h6-9,11,14H,1-5H2,(H,20,21)
• InChIKey: RUSXJHZTFGTRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-cyclohexyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}benzonitrile
• IUPAC传统名: 4-{1-cyclohexyl-4H-pyrazolo[3,4-d]imidazol-5-yl}benzonitrile
• 别名: 4-(1-cyclohexyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)benzonitrile

理论计算性质

JChem

• Acid pKa: 9.281888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3510761
• LogD (pH = 7.4): 3.3731914
• Log P: 3.3785138
• 摩尔折射率: 105.9114 cm^3
• 极化性: 33.134647 Å^3
• 极化表面积: 70.29 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: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.0
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 2