2-methoxy-5-{1-phenyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}pyridine

• ChemBase ID: 341657
• Molecular Formular: C16H13N5O
• Molecular Mass: 291.30732
• Monoisotopic Mass: 291.11201006
• SMILES: c12nc([nH]c1cnn2c1ccccc1)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1[nH]c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C16H13N5O/c1-22-14-8-7-11(9-17-14)15-19-13-10-18-21(16(13)20-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20)
• InChIKey: VKXFYHPLDHLSNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{1-phenyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}pyridine
• IUPAC Traditional name: 2-methoxy-5-{1-phenyl-4H-pyrazolo[3,4-d]imidazol-5-yl}pyridine
• Synonyms: 5-(6-methoxy-3-pyridinyl)-1-phenyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 3.85
• LOG S: -4.61
• Polar Surface Area: 68.62 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.034253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5885077
• LogD (pH = 7.4): 2.5913384
• Log P: 2.6002195
• Molar Refractivity: 93.2537 cm^3
• Polarizability: 32.964016 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3