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

• ChemBase ID: 440762
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-2-{1-phenyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}propyl)morpholine
• IUPAC Traditional name: 4-(2-methyl-2-{1-phenyl-4H-pyrazolo[3,4-d]imidazol-5-yl}propyl)morpholine
• Synonyms: 5-[1,1-dimethyl-2-(4-morpholinyl)ethyl]-1-phenyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.877433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0179551
• LogD (pH = 7.4): 2.3575263
• Log P: 2.4884114
• Molar Refractivity: 94.2514 cm^3
• Polarizability: 37.20723 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -3.17
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4