3-methyl-1-[(3-methylphenyl)methyl]-5-(oxan-4-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 860863
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c12c([nH]c(n1)C1CCOCC1)c(nn2Cc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(c2c1nc([nH]2)C1CCOCC1)C
• InChI: InChI=1S/C18H22N4O/c1-12-4-3-5-14(10-12)11-22-18-16(13(2)21-22)19-17(20-18)15-6-8-23-9-7-15/h3-5,10,15H,6-9,11H2,1-2H3,(H,19,20)
• InChIKey: NFDLFNUQGSJIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[(3-methylphenyl)methyl]-5-(oxan-4-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 3-methyl-1-[(3-methylphenyl)methyl]-5-(oxan-4-yl)-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 3-methyl-1-(3-methylbenzyl)-5-(tetrahydro-2H-pyran-4-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.040527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4420867
• LogD (pH = 7.4): 2.608143
• Log P: 2.6117122
• Molar Refractivity: 101.5107 cm^3
• Polarizability: 34.75805 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -3.98
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3