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

• ChemBase ID: 790005
• Molecular Formular: C21H19N7O
• Molecular Mass: 385.42186
• Monoisotopic Mass: 385.16510826
• SMILES: c12c(nc([nH]2)c2cc(Cn3ncnc3)c(cc2)OC)n(nc1c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)c1[nH]c2c(n1)n(nc2c1ccccc1)C
• InChI: InChI=1S/C21H19N7O/c1-27-21-19(18(26-27)14-6-4-3-5-7-14)24-20(25-21)15-8-9-17(29-2)16(10-15)11-28-13-22-12-23-28/h3-10,12-13H,11H2,1-2H3,(H,24,25)
• InChIKey: XMCVFQWYMIZJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.883397
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0337396
• LogD (pH = 7.4): 3.0516713
• Log P: 3.0643651
• Molar Refractivity: 143.0931 cm^3
• Polarizability: 43.575405 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.0
• LOG S: -5.42
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 5