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

• ChemBase编号: 789555
• 分子式: C16H15N5
• 平均质量: 277.3238
• 单一同位素质量: 277.13274551
• SMILES: c12nc([nH]c1cnn2C1CCCC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1[nH]c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C16H15N5/c17-9-11-5-7-12(8-6-11)15-19-14-10-18-21(16(14)20-15)13-3-1-2-4-13/h5-8,10,13H,1-4H2,(H,19,20)
• InChIKey: WAVVJSROVGYNDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-cyclopentyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}benzonitrile
• IUPAC传统名: 4-{1-cyclopentyl-4H-pyrazolo[3,4-d]imidazol-5-yl}benzonitrile
• 别名: 4-(1-cyclopentyl-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): 2.9065075
• LogD (pH = 7.4): 2.9286227
• Log P: 2.9339452
• 摩尔折射率: 101.3104 cm^3
• 极化性: 31.289946 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: 3.43
• LOG S: -4.42
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 2