5-[3-(cyclopentyloxy)phenyl]-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 705664
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c12nc([nH]c1cnn2C)c1cc(OC2CCCC2)ccc1
• Canonical SMILES: Cn1ncc2c1nc([nH]2)c1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C16H18N4O/c1-20-16-14(10-17-20)18-15(19-16)11-5-4-8-13(9-11)21-12-6-2-3-7-12/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,18,19)
• InChIKey: LWWKSJPZSQCNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(cyclopentyloxy)phenyl]-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 5-[3-(cyclopentyloxy)phenyl]-1-methyl-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 5-[3-(cyclopentyloxy)phenyl]-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.275353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8915403
• LogD (pH = 7.4): 2.9147642
• Log P: 2.9201777
• Molar Refractivity: 102.052 cm^3
• Polarizability: 31.974516 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: 4.0
• LOG S: -4.67
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3