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

• ChemBase编号: 793904
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c12nc([nH]c1cnn2Cc1c(OC)cccc1)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: COc1ccccc1Cn1ncc2c1nc([nH]2)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C23H25N5O2/c1-29-21-8-3-2-6-19(21)16-28-23-20(14-24-28)25-22(26-23)18-7-4-5-17(13-18)15-27-9-11-30-12-10-27/h2-8,13-14H,9-12,15-16H2,1H3,(H,25,26)
• InChIKey: PWGIISFJCKMPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{1-[(2-methoxyphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]morpholine
• IUPAC传统名: 4-[(3-{1-[(2-methoxyphenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]morpholine
• 别名: 1-(2-methoxybenzyl)-5-[3-(4-morpholinylmethyl)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.302792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5812553
• LogD (pH = 7.4): 2.8890736
• Log P: 3.0128453
• 摩尔折射率: 137.8686 cm^3
• 极化性: 45.62812 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.51
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 6