1-cyclopentyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 844824
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12nc([nH]c1cnn2C1CCCC1)c1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1c1[nH]c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C18H20N4O/c1-2-11-23-16-10-6-5-9-14(16)17-20-15-12-19-22(18(15)21-17)13-7-3-4-8-13/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H,20,21)
• InChIKey: CNVNOHWHKWPBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-cyclopentyl-5-[2-(prop-2-en-1-yloxy)phenyl]-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-[2-(allyloxy)phenyl]-1-cyclopentyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.991197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6362047
• LogD (pH = 7.4): 3.6416035
• Log P: 3.6514275
• 摩尔折射率: 111.2147 cm^3
• 极化性: 35.430317 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.05
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5