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

• ChemBase编号: 440762
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12nc([nH]c1cnn2c1ccccc1)C(CN1CCOCC1)(C)C
• Canonical SMILES: CC(c1[nH]c2c(n1)n(nc2)c1ccccc1)(CN1CCOCC1)C
• InChI: InChI=1S/C18H23N5O/c1-18(2,13-22-8-10-24-11-9-22)17-20-15-12-19-23(16(15)21-17)14-6-4-3-5-7-14/h3-7,12H,8-11,13H2,1-2H3,(H,20,21)
• InChIKey: XHYQNXCPUWWFSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.877433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0179551
• LogD (pH = 7.4): 2.3575263
• Log P: 2.4884114
• 摩尔折射率: 94.2514 cm^3
• 极化性: 37.20723 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.17
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4