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

• ChemBase编号: 606527
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c12c([nH]c(n1)c1cc(CN3CCOCC3)ccc1)c(nn2Cc1ccccc1)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)c1cccc(c1)CN1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C23H25N5O/c1-17-21-23(28(26-17)16-18-6-3-2-4-7-18)25-22(24-21)20-9-5-8-19(14-20)15-27-10-12-29-13-11-27/h2-9,14H,10-13,15-16H2,1H3,(H,24,25)
• InChIKey: SXBUEBBGBQGMDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.183298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8690941
• LogD (pH = 7.4): 3.1766086
• Log P: 3.3018868
• 摩尔折射率: 135.9969 cm^3
• 极化性: 44.891205 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: 4.3
• LOG S: -4.69
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5