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

• ChemBase编号: 665524
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: c12c([nH]c(n1)c1ccc(C#N)cc1)c(nn2C1CCCCC1)C
• Canonical SMILES: N#Cc1ccc(cc1)c1[nH]c2c(n1)n(nc2C)C1CCCCC1
• InChI: InChI=1S/C18H19N5/c1-12-16-18(23(22-12)15-5-3-2-4-6-15)21-17(20-16)14-9-7-13(11-19)8-10-14/h7-10,15H,2-6H2,1H3,(H,20,21)
• InChIKey: AGPAGQAOXRUDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-cyclohexyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}benzonitrile
• IUPAC传统名: 4-{1-cyclohexyl-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}benzonitrile
• 别名: 4-(1-cyclohexyl-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): 3.4808357
• LogD (pH = 7.4): 3.502972
• Log P: 3.509884
• 摩尔折射率: 110.5029 cm^3
• 极化性: 34.897896 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: 4.26
• LOG S: -5.33
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 2