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

• ChemBase编号: 738462
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: c12c([nH]c(n1)c1ccc(C#N)cc1)c(nn2C1CCCC1)C
• Canonical SMILES: N#Cc1ccc(cc1)c1[nH]c2c(n1)n(nc2C)C1CCCC1
• InChI: InChI=1S/C17H17N5/c1-11-15-17(22(21-11)14-4-2-3-5-14)20-16(19-15)13-8-6-12(10-18)7-9-13/h6-9,14H,2-5H2,1H3,(H,19,20)
• InChIKey: LSZQKPPVFQANMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.161688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.036267
• LogD (pH = 7.4): 3.058403
• Log P: 3.0653155
• 摩尔折射率: 105.9019 cm^3
• 极化性: 33.05311 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: 3.7
• LOG S: -4.75
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 2