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

• ChemBase编号: 583774
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12c([nH]c(n1)c1cc(CN3CCOCC3)ccc1)c(nn2CCC)C
• Canonical SMILES: CCCn1nc(c2c1nc([nH]2)c1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C19H25N5O/c1-3-7-24-19-17(14(2)22-24)20-18(21-19)16-6-4-5-15(12-16)13-23-8-10-25-11-9-23/h4-6,12H,3,7-11,13H2,1-2H3,(H,20,21)
• InChIKey: KEVKYUSAWXTNBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.19378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0224907
• LogD (pH = 7.4): 2.3315876
• Log P: 2.456744
• 摩尔折射率: 120.6569 cm^3
• 极化性: 38.962124 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: 3.59
• LOG S: -3.73
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5