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

• ChemBase编号: 549451
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: c12c([nH]c(n1)c1ccc(C#N)cc1)c(nn2CCC)C
• Canonical SMILES: CCCn1nc(c2c1nc([nH]2)c1ccc(cc1)C#N)C
• InChI: InChI=1S/C15H15N5/c1-3-8-20-15-13(10(2)19-20)17-14(18-15)12-6-4-11(9-16)5-7-12/h4-7H,3,8H2,1-2H3,(H,17,18)
• InChIKey: UWIONIDFHACVPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.169539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5595164
• LogD (pH = 7.4): 2.5831287
• Log P: 2.589944
• 摩尔折射率: 98.7613 cm^3
• 极化性: 30.098322 Å^3
• 极化表面积: 70.29 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.21
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 3