5-[2-(butan-2-yloxy)phenyl]-1-methyl-3-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 479810
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c12c(nc([nH]2)c2c(OC(CC)C)cccc2)n(nc1C(C)C)C
• Canonical SMILES: CCC(Oc1ccccc1c1[nH]c2c(n1)n(nc2C(C)C)C)C
• InChI: InChI=1S/C18H24N4O/c1-6-12(4)23-14-10-8-7-9-13(14)17-19-16-15(11(2)3)21-22(5)18(16)20-17/h7-12H,6H2,1-5H3,(H,19,20)
• InChIKey: NSWATXGDWLFCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(butan-2-yloxy)phenyl]-1-methyl-3-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 3-isopropyl-1-methyl-5-[2-(sec-butoxy)phenyl]-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 5-(2-sec-butoxyphenyl)-3-isopropyl-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.828569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2191706
• LogD (pH = 7.4): 4.2221403
• Log P: 4.236274
• Molar Refractivity: 113.1231 cm^3
• Polarizability: 36.32101 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.53
• LOG S: -5.35
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5