3-[1-(1-cyclopropylethyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]benzonitrile

• ChemBase编号: 623920
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: c12c([nH]c(n2)c2cc(C#N)ccc2)c(nn1C(C1CC1)C)C
• Canonical SMILES: N#Cc1cccc(c1)c1[nH]c2c(n1)n(nc2C)C(C1CC1)C
• InChI: InChI=1S/C17H17N5/c1-10-15-17(22(21-10)11(2)13-6-7-13)20-16(19-15)14-5-3-4-12(8-14)9-18/h3-5,8,11,13H,6-7H2,1-2H3,(H,19,20)
• InChIKey: OXVCDDUSFVLWGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.149476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8794284
• LogD (pH = 7.4): 2.9006786
• Log P: 2.9077659
• 摩尔折射率: 105.8495 cm^3
• 极化性: 33.05345 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: 3.51
• LOG S: -4.59
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 3