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

• ChemBase编号: 547606
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: c12nc([nH]c1cnn2Cc1cc(F)ccc1)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc2c1nc([nH]2)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H22FN5O/c23-19-6-2-4-17(12-19)15-28-22-20(13-24-28)25-21(26-22)18-5-1-3-16(11-18)14-27-7-9-29-10-8-27/h1-6,11-13H,7-10,14-15H2,(H,25,26)
• InChIKey: QDWOHEZERCJSGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.881603
• LogD (pH = 7.4): 3.189448
• Log P: 3.3132186
• 摩尔折射率: 131.6218 cm^3
• 极化性: 42.748226 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
• Acid pKa: 9.302957

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.61
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5