4-{2-methyl-2-[1-(1-phenylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]propyl}morpholine

• ChemBase编号: 470550
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12nc([nH]c2cnn1C(c1ccccc1)C)C(CN1CCOCC1)(C)C
• Canonical SMILES: CC(n1ncc2c1nc([nH]2)C(CN1CCOCC1)(C)C)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-15(16-7-5-4-6-8-16)25-18-17(13-21-25)22-19(23-18)20(2,3)14-24-9-11-26-12-10-24/h4-8,13,15H,9-12,14H2,1-3H3,(H,22,23)
• InChIKey: FBEQLNMMTLBAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-2-[1-(1-phenylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]propyl}morpholine
• IUPAC传统名: 4-{2-methyl-2-[1-(1-phenylethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]propyl}morpholine
• 别名: 5-[1,1-dimethyl-2-(4-morpholinyl)ethyl]-1-(1-phenylethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.973393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4852644
• LogD (pH = 7.4): 2.8394284
• Log P: 2.971501
• 摩尔折射率: 113.8245 cm^3
• 极化性: 40.127914 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.49
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5